S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate

C15H9ClN2OS2 — CID 2824240

IUPACS-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1
InChIInChI=1S/C15H9ClN2OS2/c16-11-3-5-12(6-4-11)21-15(19)13-9-20-14(18-13)10-2-1-7-17-8-10/h1-9H
InChIKeyOINGAJSPTQSEEE-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.79
Rot. Bonds3

About S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate

S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate (PubChem CID 2824240) has the molecular formula C15H9ClN2OS2 and a molecular weight of 332.84 g/mol. Its IUPAC name is S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate
PubChem CID2824240
Molecular FormulaC15H9ClN2OS2
Molecular Weight332.84 g/mol
Exact Mass331.98
IUPAC NameS-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1
InChIInChI=1S/C15H9ClN2OS2/c16-11-3-5-12(6-4-11)21-15(19)13-9-20-14(18-13)10-2-1-7-17-8-10/h1-9H
InChIKeyOINGAJSPTQSEEE-UHFFFAOYSA-N
XLogP4.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N4-benzyl-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824333
4-(4-Chlorophenyl)-2-pyridin-4-yl-1,3-thiazole
CID 2806768
N-(2-chlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 2824236
N4-(2,4-dichlorophenyl)-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824238
N4-(4-chlorobenzyl)-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824334
N-(4-chlorophenyl)-2-(4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 1483683
3-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]pyridine
CID 731349
N-phenyl-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 44450195
Cyto7A5
CID 2725996
3-(4-Chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 3810538
(E)-3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 5929134
2-(2-Chloro-4-pyridinyl)-4-pyridin-3-yl-1,3-thiazole
CID 57396574

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate?
The IUPAC name of S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate (CID 2824240) is S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate is O=C(Sc1ccc(Cl)cc1)c1csc(-c2cccnc2)n1.
What is the InChIKey of S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate?
The InChIKey is OINGAJSPTQSEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2OS2/c16-11-3-5-12(6-4-11)21-15(19)13-9-20-14(18-13)10-2-1-7-17-8-10/h1-9H.
What are the key properties of S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate?
S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate has a molecular weight of 332.84 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 2824240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).