[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate

C21H19ClN2O6S2 — CID 42983321

IUPAC[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O6S2/c1-13(25)24(18-6-4-5-7-19(18)29-2)21-23-14(12-31-21)11-30-20(26)16-10-15(32(3,27)28)8-9-17(16)22/h4-10,12H,11H2,1-3H3
InChIKeyOZXWSYUTJDWKER-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.25
Rot. Bonds7

About [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 42983321) has the molecular formula C21H19ClN2O6S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID42983321
Molecular FormulaC21H19ClN2O6S2
Molecular Weight494.98 g/mol
Exact Mass494.04
IUPAC Name[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCOc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1
InChIInChI=1S/C21H19ClN2O6S2/c1-13(25)24(18-6-4-5-7-19(18)29-2)21-23-14(12-31-21)11-30-20(26)16-10-15(32(3,27)28)8-9-17(16)22/h4-10,12H,11H2,1-3H3
InChIKeyOZXWSYUTJDWKER-UHFFFAOYSA-N
XLogP4.25
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311287
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7478091
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1H-indole-3-carboxylate
CID 27535390
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026778
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 7284487
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386935
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55927992
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518316
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548719
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-butoxy-3-methoxybenzoate
CID 42983212

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate (CID 42983321) is [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate is COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cs1.
What is the InChIKey of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is OZXWSYUTJDWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S2/c1-13(25)24(18-6-4-5-7-19(18)29-2)21-23-14(12-31-21)11-30-20(26)16-10-15(32(3,27)28)8-9-17(16)22/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate?
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 494.98 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 42983321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).