methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate

C13H12ClNO2S2 — CID 80574289

IUPACmethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClNO2S2/c1-17-13(16)6-10-7-19-12(15-10)8-18-11-4-2-9(14)3-5-11/h2-5,7H,6,8H2,1H3
InChIKeyZGXUZIMCQPWDKD-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate (PubChem CID 80574289) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
PubChem CID80574289
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Namemethyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H12ClNO2S2/c1-17-13(16)6-10-7-19-12(15-10)8-18-11-4-2-9(14)3-5-11/h2-5,7H,6,8H2,1H3
InChIKeyZGXUZIMCQPWDKD-UHFFFAOYSA-N
XLogP3.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574100
1-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanone
CID 66142637
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501477
2-[(4-chlorophenyl)sulfanylmethyl]-4-(3-chloropropyl)-1,3-thiazole
CID 113369420
methyl 2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 106847709
methyl 2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-1,3-thiazol-4-yl]acetate
CID 80574854
methyl 2-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 79016822
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 134041540
4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole
CID 4052259
methyl 2-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780628
methyl 2-[2-(3-chloro-2-pyridinyl)-1,3-thiazol-4-yl]acetate
CID 103442928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate (CID 80574289) is methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZGXUZIMCQPWDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-17-13(16)6-10-7-19-12(15-10)8-18-11-4-2-9(14)3-5-11/h2-5,7H,6,8H2,1H3.
What are the key properties of methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 313.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).