2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C25H25N3O4S — CID 166589518

IUPAC2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(N(C)C)s3)c(C)c(=O)c2c1
InChIInChI=1S/C25H25N3O4S/c1-13-10-17(15(3)27-19-9-7-6-8-16(19)24(30)31)23-18(11-13)21(29)14(2)22(32-23)20-12-26-25(33-20)28(4)5/h6-12,15,27H,1-5H3,(H,30,31)/t15-/m1/s1
InChIKeyWXQJANPYHXFYBS-OAHLLOKOSA-N
MW463.56 g/mol
LogP5.47
Rot. Bonds6

About 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 166589518) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID166589518
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(N(C)C)s3)c(C)c(=O)c2c1
InChIInChI=1S/C25H25N3O4S/c1-13-10-17(15(3)27-19-9-7-6-8-16(19)24(30)31)23-18(11-13)21(29)14(2)22(32-23)20-12-26-25(33-20)28(4)5/h6-12,15,27H,1-5H3,(H,30,31)/t15-/m1/s1
InChIKeyWXQJANPYHXFYBS-OAHLLOKOSA-N
XLogP5.47
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-(3,6-dimethyl-4-oxo-2-thieno[3,2-c]pyridin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146622
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[1-[2-[4-(2-cyanophenyl)phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111414
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503
2-[[(1R)-1-[8-methyl-4-(2-methyl-1,3-thiazol-5-yl)-[1]benzofuro[3,2-b]pyridin-6-yl]ethyl]amino]benzoic acid
CID 177366782
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
3-[4-[8-[1-(2-carboxyanilino)ethyl]-3,6-dimethyl-4-oxochromen-2-yl]phenyl]prop-2-enyl-methylphosphanide
CID 166111132
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 166589518) is 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(N(C)C)s3)c(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is WXQJANPYHXFYBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-13-10-17(15(3)27-19-9-7-6-8-16(19)24(30)31)23-18(11-13)21(29)14(2)22(32-23)20-12-26-25(33-20)28(4)5/h6-12,15,27H,1-5H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 463.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-[2-(dimethylamino)-1,3-thiazol-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 166589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).