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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)

C125H118N10O18S4 — CID 160634981

IUPAC4-[[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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)
SMILESCCCCN(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.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.O=C=O.O=C=O
InChIInChI=1S/C36H37N3O5S.C33H33N3O5S.2C27H24N2O2S.2CO2/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;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;2*1-4-29(5-2)19-12-13-20-22(16-19)31-27(30)25(24(20)18-9-7-6-8-10-18)26-28-21-14-11-17(3)15-23(21)32-26;2*2-1-3/h6-9,13-16,21-22H,3-5,10-12,17-20H2,1-2H3,(H,40,41);6-9,11-14,16-17,20H,4-5,10,15,18-19H2,1-3H3,(H,37,38);2*6-16H,4-5H2,1-3H3;;
InChIKeyRIKMXMDOLYIHFQ-UHFFFAOYSA-N
MW2176.64 g/mol
LogP27.14
Rot. Bonds32

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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)

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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) (PubChem CID 160634981) has the molecular formula C125H118N10O18S4 and a molecular weight of 2176.64 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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one).

Molecular Properties

Compound Name4-[[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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)
PubChem CID160634981
Molecular FormulaC125H118N10O18S4
Molecular Weight2176.64 g/mol
Exact Mass2174.75
IUPAC Name4-[[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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)
SMILESCCCCN(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.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.O=C=O.O=C=O
InChIInChI=1S/C36H37N3O5S.C33H33N3O5S.2C27H24N2O2S.2CO2/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;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;2*1-4-29(5-2)19-12-13-20-22(16-19)31-27(30)25(24(20)18-9-7-6-8-10-18)26-28-21-14-11-17(3)15-23(21)32-26;2*2-1-3/h6-9,13-16,21-22H,3-5,10-12,17-20H2,1-2H3,(H,40,41);6-9,11-14,16-17,20H,4-5,10,15,18-19H2,1-3H3,(H,37,38);2*6-16H,4-5H2,1-3H3;;
InChIKeyRIKMXMDOLYIHFQ-UHFFFAOYSA-N
XLogP27.14
TPSA368.86 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.64
LogP ≤ 527.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) with MolForge

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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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)?
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) (CID 160634981) 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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one).
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)?
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) 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.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c(-c3nc4ccc(C)cc4s3)c(=O)oc2c1.O=C=O.O=C=O.
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)?
The InChIKey is RIKMXMDOLYIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S.C33H33N3O5S.2C27H24N2O2S.2CO2/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;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;2*1-4-29(5-2)19-12-13-20-22(16-19)31-27(30)25(24(20)18-9-7-6-8-10-18)26-28-21-14-11-17(3)15-23(21)32-26;2*2-1-3/h6-9,13-16,21-22H,3-5,10-12,17-20H2,1-2H3,(H,40,41);6-9,11-14,16-17,20H,4-5,10,15,18-19H2,1-3H3,(H,37,38);2*6-16H,4-5H2,1-3H3;;.
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one)?
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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) has a molecular weight of 2176.64 g/mol, XLogP of 27.14, 32 rotatable bonds, 2 hydrogen bond donors, and 28 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;bis(carbon dioxide);bis(7-(diethylamino)-3-(6-methyl-1,3-benzothiazol-2-yl)-4-phenylchromen-2-one) is sourced from PubChem (CID 160634981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).