1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

C12H10ClNO2S2 — CID 61218742

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccs2)cc1Cl
InChIInChI=1S/C12H10ClNO2S2/c1-16-11-3-2-8(6-9(11)13)10(15)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3
InChIKeyIBPUILKRZCLMEE-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.78
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 61218742) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID61218742
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nccs2)cc1Cl
InChIInChI=1S/C12H10ClNO2S2/c1-16-11-3-2-8(6-9(11)13)10(15)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3
InChIKeyIBPUILKRZCLMEE-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 62267156
1-(3-chloro-4-methoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7488042
1-(3-chloro-4-methoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7488029
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520160
N-(5-amino-2-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 61218167
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 24669923

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 61218742) is 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2nccs2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is IBPUILKRZCLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-16-11-3-2-8(6-9(11)13)10(15)7-18-12-14-4-5-17-12/h2-6H,7H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 299.80 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 61218742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).