4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid

C154H140N12O20S5 — CID 160716969

About 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid

4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid (PubChem CID 160716969) has the molecular formula C154H140N12O20S5 and a molecular weight of 2639.21 g/mol. Its IUPAC name is 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
• PubChem CID: 160716969
• Molecular Formula: C154H140N12O20S5
• Molecular Weight: 2639.21 g/mol
• Exact Mass: 2636.89
• IUPAC Name: 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(-c2ccccc2C(=O)O)c(-c2nc4ccccc4s2)c(=O)oc31.CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12.CCCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12.CCNc1cc2oc(=O)c(-c3nc4ccccc4s3)c(-c3ccccc3C(=O)O)c2cc1C.O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
• InChI: InChI=1S/C35H37N3O5S.C33H30N2O4S.C31H31N3O3S.C29H22N2O4S.C26H20N2O4S/c1-4-7-20-38(21-12-17-30(39)40)34(41)25-14-9-8-13-24(25)31-26-19-18-23(37(5-2)6-3)22-28(26)43-35(42)32(31)33-36-27-15-10-11-16-29(27)44-33;1-32(2)13-15-35-16-14-33(3,4)26-27(35)21(32)17-20-24(18-9-5-6-10-19(18)30(36)37)25(31(38)39-28(20)26)29-34-22-11-7-8-12-23(22)40-29;1-4-7-18-32-29(35)22-13-9-8-12-21(22)27-23-17-16-20(34(5-2)6-3)19-25(23)37-31(36)28(27)30-33-24-14-10-11-15-26(24)38-30;32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27;1-3-27-19-13-20-17(12-14(19)2)22(15-8-4-5-9-16(15)25(29)30)23(26(31)32-20)24-28-18-10-6-7-11-21(18)33-24/h8-11,13-16,18-19,22H,4-7,12,17,20-21H2,1-3H3,(H,39,40);5-12,17H,13-16H2,1-4H3,(H,36,37);8-17,19H,4-7,18H2,1-3H3,(H,32,35);1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33);4-13,27H,3H2,1-2H3,(H,29,30)
• InChIKey: RSPFARLLHNIPME-UHFFFAOYSA-N
• XLogP: 34.72
• TPSA: 439.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2639.21
LogP ≤ 5	34.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?

The IUPAC name of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid (CID 160716969) is 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid.

What is the SMILES notation for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?

The canonical SMILES for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(-c2ccccc2C(=O)O)c(-c2nc4ccccc4s2)c(=O)oc31.CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12.CCCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(CC)CC)ccc12.CCNc1cc2oc(=O)c(-c3nc4ccccc4s3)c(-c3ccccc3C(=O)O)c2cc1C.O=C(O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.

What is the InChIKey of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?

The InChIKey is RSPFARLLHNIPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S.C33H30N2O4S.C31H31N3O3S.C29H22N2O4S.C26H20N2O4S/c1-4-7-20-38(21-12-17-30(39)40)34(41)25-14-9-8-13-24(25)31-26-19-18-23(37(5-2)6-3)22-28(26)43-35(42)32(31)33-36-27-15-10-11-16-29(27)44-33;1-32(2)13-15-35-16-14-33(3,4)26-27(35)21(32)17-20-24(18-9-5-6-10-19(18)30(36)37)25(31(38)39-28(20)26)29-34-22-11-7-8-12-23(22)40-29;1-4-7-18-32-29(35)22-13-9-8-12-21(22)27-23-17-16-20(34(5-2)6-3)19-25(23)37-31(36)28(27)30-33-24-14-10-11-15-26(24)38-30;32-28(33)18-9-2-1-8-17(18)23-20-15-16-7-5-13-31-14-6-10-19(25(16)31)26(20)35-29(34)24(23)27-30-21-11-3-4-12-22(21)36-27;1-3-27-19-13-20-17(12-14(19)2)22(15-8-4-5-9-16(15)25(29)30)23(26(31)32-20)24-28-18-10-6-7-11-21(18)33-24/h8-11,13-16,18-19,22H,4-7,12,17,20-21H2,1-3H3,(H,39,40);5-12,17H,13-16H2,1-4H3,(H,36,37);8-17,19H,4-7,18H2,1-3H3,(H,32,35);1-4,8-9,11-12,15H,5-7,10,13-14H2,(H,32,33);4-13,27H,3H2,1-2H3,(H,29,30).

What are the key properties of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid?

4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid has a molecular weight of 2639.21 g/mol, XLogP of 34.72, 33 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxochromen-4-yl]-N-butylbenzamide;2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]benzoic acid;2-[5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-6-yl]benzoic acid is sourced from PubChem (CID 160716969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).