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

C13H12ClNO2S2 — CID 60844923

IUPACmethyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(C)c(C)c2)nc1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-7-4-5-9(6-8(7)2)18-13-15-11(14)10(19-13)12(16)17-3/h4-6H,1-3H3
InChIKeyIJYOOPYLVUCMML-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.35
Rot. Bonds3

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

methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 60844923) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
PubChem CID60844923
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Namemethyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Sc2ccc(C)c(C)c2)nc1Cl
InChIInChI=1S/C13H12ClNO2S2/c1-7-4-5-9(6-8(7)2)18-13-15-11(14)10(19-13)12(16)17-3/h4-6H,1-3H3
InChIKeyIJYOOPYLVUCMML-UHFFFAOYSA-N
XLogP4.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-acetamidophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 60844924
methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 62803555
methyl 4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 55070538
methyl 4-chloro-2-pyridin-2-ylsulfanyl-1,3-thiazole-5-carboxylate
CID 60844575
methyl 4-chloro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 115383148
methyl 4-chloro-2-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 103894594
methyl 4-chloro-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1,3-thiazole-5-carboxylate
CID 133426606
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 4-chloro-2-(2-methoxy-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 60845445
methyl 2-[[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
CID 133428900
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 4-chloro-2-(oxetan-3-ylsulfanyl)-1,3-thiazole-5-carboxylate
CID 79325850

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate (CID 60844923) is methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Sc2ccc(C)c(C)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is IJYOOPYLVUCMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-7-4-5-9(6-8(7)2)18-13-15-11(14)10(19-13)12(16)17-3/h4-6H,1-3H3.
What are the key properties of methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 313.83 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,4-dimethylphenyl)sulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60844923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).