4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate

C15H10N3O2S- — CID 3513785

IUPAC4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
SMILESO=C([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-1-3-12(4-2-11)17-15-18-13(9-21-15)10-5-7-16-8-6-10/h1-9H,(H,17,18)(H,19,20)/p-1
InChIKeyWHRNHGVWRMJMTL-UHFFFAOYSA-M
MW296.33 g/mol
LogP2.31
Rot. Bonds4

About 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate

4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 3513785) has the molecular formula C15H10N3O2S- and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Name4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID3513785
Molecular FormulaC15H10N3O2S-
Molecular Weight296.33 g/mol
Exact Mass296.05
IUPAC Name4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
SMILESO=C([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C15H11N3O2S/c19-14(20)11-1-3-12(4-2-11)17-15-18-13(9-21-15)10-5-7-16-8-6-10/h1-9H,(H,17,18)(H,19,20)/p-1
InChIKeyWHRNHGVWRMJMTL-UHFFFAOYSA-M
XLogP2.31
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
4-tert-butyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492839
4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
CID 53346790
4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
N-(4-fluorophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328871
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
4-(dimethylsulfamoyl)-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492854
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-methyl-4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 155312775
3-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]but-2-enamide
CID 110492935
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]methanesulfonamide
CID 110504077
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzamide
CID 46880290

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate (CID 3513785) is 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate is O=C([O-])c1ccc(Nc2nc(-c3ccncc3)cs2)cc1.
What is the InChIKey of 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is WHRNHGVWRMJMTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11N3O2S/c19-14(20)11-1-3-12(4-2-11)17-15-18-13(9-21-15)10-5-7-16-8-6-10/h1-9H,(H,17,18)(H,19,20)/p-1.
What are the key properties of 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate?
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 296.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 3513785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).