4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid

C102H99N9O15S3 — CID 157349534

About 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid

4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid (PubChem CID 157349534) has the molecular formula C102H99N9O15S3 and a molecular weight of 1787.16 g/mol. Its IUPAC name is 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid
• PubChem CID: 157349534
• Molecular Formula: C102H99N9O15S3
• Molecular Weight: 1787.16 g/mol
• Exact Mass: 1785.64
• IUPAC Name: 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid
• SMILES: CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(C)C)ccc12.CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc3c(cc12)CCCN3CC.O=C(O)CCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
• InChI: InChI=1S/C36H37N3O5S.C33H29N3O5S.C33H33N3O5S/c1-3-5-18-39(20-11-17-31(40)41)35(42)25-14-7-6-13-24(25)32-26-21-23-12-10-19-38(4-2)28(23)22-29(26)44-36(43)33(32)34-37-27-15-8-9-16-30(27)45-34;37-26(38)14-5-15-34-31(39)21-10-2-1-9-20(21)27-23-18-19-8-6-16-36-17-7-11-22(29(19)36)30(23)41-33(40)28(27)32-35-24-12-3-4-13-25(24)42-32;1-4-5-18-36(19-10-15-28(37)38)32(39)23-12-7-6-11-22(23)29-24-17-16-21(35(2)3)20-26(24)41-33(40)30(29)31-34-25-13-8-9-14-27(25)42-31/h6-9,13-16,21-22H,3-5,10-12,17-20H2,1-2H3,(H,40,41);1-4,9-10,12-13,18H,5-8,11,14-17H2,(H,34,39)(H,37,38);6-9,11-14,16-17,20H,4-5,10,15,18-19H2,1-3H3,(H,37,38)
• InChIKey: BHJDMIPRCFXZHW-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 320.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.16
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid?

The IUPAC name of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid (CID 157349534) is 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid?

The canonical SMILES for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid is CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc(N(C)C)ccc12.CCCCN(CCCC(=O)O)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2cc3c(cc12)CCCN3CC.O=C(O)CCCNC(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.

What is the InChIKey of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid?

The InChIKey is BHJDMIPRCFXZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S.C33H29N3O5S.C33H33N3O5S/c1-3-5-18-39(20-11-17-31(40)41)35(42)25-14-7-6-13-24(25)32-26-21-23-12-10-19-38(4-2)28(23)22-29(26)44-36(43)33(32)34-37-27-15-8-9-16-30(27)45-34;37-26(38)14-5-15-34-31(39)21-10-2-1-9-20(21)27-23-18-19-8-6-16-36-17-7-11-22(29(19)36)30(23)41-33(40)28(27)32-35-24-12-3-4-13-25(24)42-32;1-4-5-18-36(19-10-15-28(37)38)32(39)23-12-7-6-11-22(23)29-24-17-16-21(35(2)3)20-26(24)41-33(40)30(29)31-34-25-13-8-9-14-27(25)42-31/h6-9,13-16,21-22H,3-5,10-12,17-20H2,1-2H3,(H,40,41);1-4,9-10,12-13,18H,5-8,11,14-17H2,(H,34,39)(H,37,38);6-9,11-14,16-17,20H,4-5,10,15,18-19H2,1-3H3,(H,37,38).

What are the key properties of 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid?

4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid has a molecular weight of 1787.16 g/mol, XLogP of 20.56, 29 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoyl]-butylamino]butanoic acid;4-[[2-[3-(1,3-benzothiazol-2-yl)-9-ethyl-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-4-yl]benzoyl]-butylamino]butanoic acid;4-[[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]benzoyl]amino]butanoic acid is sourced from PubChem (CID 157349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).