2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide

C17H14N4O5S2 — CID 84555005

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N4O5S2/c18-28(23,24)12-4-1-10(2-5-12)19-16(22)13-8-27-17(21-13)20-11-3-6-14-15(7-11)26-9-25-14/h1-8H,9H2,(H,19,22)(H,20,21)(H2,18,23,24)
InChIKeyZUNOUEXXPDOBDQ-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.52
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 84555005) has the molecular formula C17H14N4O5S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID84555005
Molecular FormulaC17H14N4O5S2
Molecular Weight418.46 g/mol
Exact Mass418.04
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N4O5S2/c18-28(23,24)12-4-1-10(2-5-12)19-16(22)13-8-27-17(21-13)20-11-3-6-14-15(7-11)26-9-25-14/h1-8H,9H2,(H,19,22)(H,20,21)(H2,18,23,24)
InChIKeyZUNOUEXXPDOBDQ-UHFFFAOYSA-N
XLogP2.52
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506218
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84554999
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methoxyphenyl)sulfonylamino]-1,3-thiazole-4-carboxamide
CID 42109109
2-(1,3-benzodioxol-5-ylamino)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
CID 84556190
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 16914985

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide (CID 84555005) is 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZUNOUEXXPDOBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S2/c18-28(23,24)12-4-1-10(2-5-12)19-16(22)13-8-27-17(21-13)20-11-3-6-14-15(7-11)26-9-25-14/h1-8H,9H2,(H,19,22)(H,20,21)(H2,18,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84555005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).