N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide

C23H16N4O2S2 — CID 155654640

IUPACN-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O
InChIInChI=1S/C23H16N4O2S2/c1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2/h3-13,28H,2H3,(H,26,27,29)
InChIKeyVCIAYFDRRQMBNF-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.10
Rot. Bonds5

About N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide

N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 155654640) has the molecular formula C23H16N4O2S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID155654640
Molecular FormulaC23H16N4O2S2
Molecular Weight444.54 g/mol
Exact Mass444.07
IUPAC NameN-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O
InChIInChI=1S/C23H16N4O2S2/c1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2/h3-13,28H,2H3,(H,26,27,29)
InChIKeyVCIAYFDRRQMBNF-UHFFFAOYSA-N
XLogP6.10
TPSA79.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 2102582
N-[4-[6-(4-cyanophenyl)-2-pyridinyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 155410127
2-(difluoromethylsulfanyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 24568681
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2404132
2-methylsulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41154127
2-chloro-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 134041379
2-(dimethylamino)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 38905414
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methoxypyridine-3-carboxamide
CID 134002964
methyl 3-[2-[[2-(4-tert-butylphenyl)pyridine-3-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
CID 87673985
2-fluoro-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 36539454
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloropyridine-3-carboxamide
CID 4098660
2-methyl-5-methylsulfanyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 134018376

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide (CID 155654640) is N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide is [C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O.
What is the InChIKey of N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is VCIAYFDRRQMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S2/c1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2/h3-13,28H,2H3,(H,26,27,29).
What are the key properties of N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide?
N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 155654640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).