[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate

C21H21N3O6S2 — CID 16518316

IUPAC[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C)c2)n1
InChIInChI=1S/C21H21N3O6S2/c1-13-5-4-6-16(9-13)24(14(2)25)21-23-15(12-31-21)11-30-20(26)18-10-17(32(22,27)28)7-8-19(18)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27,28)
InChIKeyHBJYZSRDRLFYFP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.15
Rot. Bonds7

About [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518316) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
PubChem CID16518316
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C)c2)n1
InChIInChI=1S/C21H21N3O6S2/c1-13-5-4-6-16(9-13)24(14(2)25)21-23-15(12-31-21)11-30-20(26)18-10-17(32(22,27)28)7-8-19(18)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27,28)
InChIKeyHBJYZSRDRLFYFP-UHFFFAOYSA-N
XLogP3.15
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7467913
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-iodobenzoate
CID 16522241
[2-(N-acetyl-2-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfonylbenzoate
CID 42983321
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate (CID 16518316) is [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C)c2)n1.
What is the InChIKey of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is HBJYZSRDRLFYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-13-5-4-6-16(9-13)24(14(2)25)21-23-15(12-31-21)11-30-20(26)18-10-17(32(22,27)28)7-8-19(18)29-3/h4-10,12H,11H2,1-3H3,(H2,22,27,28).
What are the key properties of [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 475.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).