2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid

C24H20ClN3O4S — CID 156876522

IUPAC2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(C)Nc2sc(Cl)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C24H20ClN3O4S/c1-12-7-16(13(2)26-22-20(23(30)31)27-24(25)33-22)21-17(8-12)18(29)9-19(32-21)28-10-14-5-3-4-6-15(14)11-28/h3-9,13,26H,10-11H2,1-2H3,(H,30,31)
InChIKeyVYKOUGSLTYMVTC-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.60
Rot. Bonds5

About 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid

2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 156876522) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID156876522
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C(C)Nc2sc(Cl)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1
InChIInChI=1S/C24H20ClN3O4S/c1-12-7-16(13(2)26-22-20(23(30)31)27-24(25)33-22)21-17(8-12)18(29)9-19(32-21)28-10-14-5-3-4-6-15(14)11-28/h3-9,13,26H,10-11H2,1-2H3,(H,30,31)
InChIKeyVYKOUGSLTYMVTC-UHFFFAOYSA-N
XLogP5.60
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 156876197
5-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 156876708
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 156876561
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
6-chloro-3-[1-[6-fluoro-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 156876706
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
8-[1-[2-(dihydroxymethyl)anilino]ethyl]-6-methyl-2-(4-methylpiperazin-1-yl)chromen-4-one
CID 166778626
[[2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonyl-(2-phenylacetyl)amino] 2,2,2-trifluoroacetate
CID 168861137
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
CID 156876350
6-chloro-3-[[(1R)-1-(6-methyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]pyridine-2-carboxylic acid
CID 166111289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid (CID 156876522) is 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid is Cc1cc(C(C)Nc2sc(Cl)nc2C(=O)O)c2oc(N3Cc4ccccc4C3)cc(=O)c2c1.
What is the InChIKey of 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VYKOUGSLTYMVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-12-7-16(13(2)26-22-20(23(30)31)27-24(25)33-22)21-17(8-12)18(29)9-19(32-21)28-10-14-5-3-4-6-15(14)11-28/h3-9,13,26H,10-11H2,1-2H3,(H,30,31).
What are the key properties of 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid?
2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 481.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156876522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).