(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C13H12ClNO4S2 — CID 7725960

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1
InChIInChI=1S/C13H12ClNO4S2/c1-8-15-9(7-20-8)6-19-13(16)11-5-10(21(2,17)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3
InChIKeyNCMHLNJNPAWGMH-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.87
Rot. Bonds4

About (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 7725960) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID7725960
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCc1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1
InChIInChI=1S/C13H12ClNO4S2/c1-8-15-9(7-20-8)6-19-13(16)11-5-10(21(2,17)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3
InChIKeyNCMHLNJNPAWGMH-UHFFFAOYSA-N
XLogP2.87
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720421
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
2-chloro-N-(4-fluorophenyl)-5-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55732627
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574
(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 18085109
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31273220
(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2499484
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 7725960) is (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is Cc1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is NCMHLNJNPAWGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-8-15-9(7-20-8)6-19-13(16)11-5-10(21(2,17)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 345.83 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 7725960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).