methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate

C13H11ClN2O3S2 — CID 60844924

IUPACmethyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(NC(C)=O)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O3S2/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17)
InChIKeyQHOVXUCGPDIYCB-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.69
Rot. Bonds4

About methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 60844924) has the molecular formula C13H11ClN2O3S2 and a molecular weight of 342.83 g/mol. Its IUPAC name is methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID60844924
Molecular FormulaC13H11ClN2O3S2
Molecular Weight342.83 g/mol
Exact Mass341.99
IUPAC Namemethyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(NC(C)=O)cc2)nc1Cl
InChIInChI=1S/C13H11ClN2O3S2/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17)
InChIKeyQHOVXUCGPDIYCB-UHFFFAOYSA-N
XLogP3.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
CID 60844923
methyl 2-(4-acetamidophenoxy)-4-chloro-1,3-thiazole-5-carboxylate
CID 133424442
methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 62803555
methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 115383148
methyl 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 55070538
methyl 4-chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426606
methyl 2-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
CID 133428900
N-[4-(6-chloropyrazin-2-yl)sulfanylphenyl]acetamide
CID 43213387
methyl 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 79325850
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
N-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]phenyl]acetamide
CID 80893591

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate (CID 60844924) is methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2ccc(NC(C)=O)cc2)nc1Cl.
What is the InChIKey of methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is QHOVXUCGPDIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S2/c1-7(17)15-8-3-5-9(6-4-8)20-13-16-11(14)10(21-13)12(18)19-2/h3-6H,1-2H3,(H,15,17).
What are the key properties of methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 342.83 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).