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

C19H19N3O5S2 — CID 16518384

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C19H19N3O5S2/c1-12-3-5-13(6-4-12)21-19-22-14(11-28-19)10-27-18(23)16-9-15(29(20,24)25)7-8-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyNUOOPXUAMTVMAC-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.21
Rot. Bonds7

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518384) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
PubChem CID16518384
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C19H19N3O5S2/c1-12-3-5-13(6-4-12)21-19-22-14(11-28-19)10-27-18(23)16-9-15(29(20,24)25)7-8-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)(H2,20,24,25)
InChIKeyNUOOPXUAMTVMAC-UHFFFAOYSA-N
XLogP3.21
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
(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-methoxy-5-sulfamoylbenzoate
CID 16518316
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7550566
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18291881
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate (CID 16518384) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1csc(Nc2ccc(C)cc2)n1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is NUOOPXUAMTVMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-12-3-5-13(6-4-12)21-19-22-14(11-28-19)10-27-18(23)16-9-15(29(20,24)25)7-8-17(16)26-2/h3-9,11H,10H2,1-2H3,(H,21,22)(H2,20,24,25).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 433.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).