(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide

C28H28N2O11S — CID 155210428

IUPAC(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)Nc5nccs5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C28H28N2O11S/c1-36-14-6-5-12(9-16(14)37-2)15-10-13(31)19-18(40-15)11-17(38-3)20(24(19)39-4)25-22(33)21(32)23(34)26(41-25)27(35)30-28-29-7-8-42-28/h5-11,21-23,25-26,32-34H,1-4H3,(H,29,30,35)/t21-,22-,23+,25+,26+/m1/s1
InChIKeyOPTBYAUXWUTCLH-RPWISQQKSA-N
MW600.60 g/mol
LogP2.11
Rot. Bonds8

About (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide

(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide (PubChem CID 155210428) has the molecular formula C28H28N2O11S and a molecular weight of 600.60 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide
PubChem CID155210428
Molecular FormulaC28H28N2O11S
Molecular Weight600.60 g/mol
Exact Mass600.14
IUPAC Name(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)Nc5nccs5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C28H28N2O11S/c1-36-14-6-5-12(9-16(14)37-2)15-10-13(31)19-18(40-15)11-17(38-3)20(24(19)39-4)25-22(33)21(32)23(34)26(41-25)27(35)30-28-29-7-8-42-28/h5-11,21-23,25-26,32-34H,1-4H3,(H,29,30,35)/t21-,22-,23+,25+,26+/m1/s1
InChIKeyOPTBYAUXWUTCLH-RPWISQQKSA-N
XLogP2.11
TPSA179.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide (CID 155210428) is (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)Nc5nccs5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide?
The InChIKey is OPTBYAUXWUTCLH-RPWISQQKSA-N. The full InChI is InChI=1S/C28H28N2O11S/c1-36-14-6-5-12(9-16(14)37-2)15-10-13(31)19-18(40-15)11-17(38-3)20(24(19)39-4)25-22(33)21(32)23(34)26(41-25)27(35)30-28-29-7-8-42-28/h5-11,21-23,25-26,32-34H,1-4H3,(H,29,30,35)/t21-,22-,23+,25+,26+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide?
(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide is sourced from PubChem (CID 155210428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).