2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid

C12H10ClNO3S2 — CID 113371867

IUPAC2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
SMILESCc1csc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H10ClNO3S2/c1-7-5-18-11(14-7)6-19(17)8-2-3-10(13)9(4-8)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYYLRCRXXJYSBGB-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid

2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid (PubChem CID 113371867) has the molecular formula C12H10ClNO3S2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
PubChem CID113371867
Molecular FormulaC12H10ClNO3S2
Molecular Weight315.80 g/mol
Exact Mass314.98
IUPAC Name2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
SMILESCc1csc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C12H10ClNO3S2/c1-7-5-18-11(14-7)6-19(17)8-2-3-10(13)9(4-8)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyYYLRCRXXJYSBGB-UHFFFAOYSA-N
XLogP3.11
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 60977248
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylsulfamoyl]benzoic acid
CID 107089983
5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 62516219
4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279
1-(2,6-dichlorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62795300
4-methyl-2-[[(S)-(2-methylfuran-3-yl)sulfinyl]methyl]-1,3-thiazole
CID 124621495
2-chloro-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 106500579
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80728325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid (CID 113371867) is 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid is Cc1csc(CS(=O)c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid?
The InChIKey is YYLRCRXXJYSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S2/c1-7-5-18-11(14-7)6-19(17)8-2-3-10(13)9(4-8)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid?
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid has a molecular weight of 315.80 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 113371867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).