(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C25H19NO6S — CID 57326355

IUPAC(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2c(Cc3cc(=O)n4c(c3-c3ccccc3)SC[C@H]4C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C25H19NO6S/c1-31-17-7-8-18-15(11-22(28)32-20(18)12-17)9-16-10-21(27)26-19(25(29)30)13-33-24(26)23(16)14-5-3-2-4-6-14/h2-8,10-12,19H,9,13H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyAFXIDFZOLOTHTP-IBGZPJMESA-N
MW461.50 g/mol
LogP3.95
Rot. Bonds5

About (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 57326355) has the molecular formula C25H19NO6S and a molecular weight of 461.50 g/mol. Its IUPAC name is (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID57326355
Molecular FormulaC25H19NO6S
Molecular Weight461.50 g/mol
Exact Mass461.09
IUPAC Name(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc2c(Cc3cc(=O)n4c(c3-c3ccccc3)SC[C@H]4C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C25H19NO6S/c1-31-17-7-8-18-15(11-22(28)32-20(18)12-17)9-16-10-21(27)26-19(25(29)30)13-33-24(26)23(16)14-5-3-2-4-6-14/h2-8,10-12,19H,9,13H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyAFXIDFZOLOTHTP-IBGZPJMESA-N
XLogP3.95
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-(7-methoxy-2-oxochromen-4-yl)acetamide
CID 3379087
6-methoxy-2-methyl-3-phenyl-1-benzofuran
CID 3448866

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 57326355) is (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1ccc2c(Cc3cc(=O)n4c(c3-c3ccccc3)SC[C@H]4C(=O)O)cc(=O)oc2c1.
What is the InChIKey of (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is AFXIDFZOLOTHTP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19NO6S/c1-31-17-7-8-18-15(11-22(28)32-20(18)12-17)9-16-10-21(27)26-19(25(29)30)13-33-24(26)23(16)14-5-3-2-4-6-14/h2-8,10-12,19H,9,13H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-oxo-8-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 57326355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).