2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

C18H13N3O5S — CID 84555022

IUPAC2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13N3O5S/c22-16(20-12-4-2-1-3-11(12)17(23)24)13-8-27-18(21-13)19-10-5-6-14-15(7-10)26-9-25-14/h1-8H,9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyLDELNGISDZWDQX-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.57
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 84555022) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID84555022
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H13N3O5S/c22-16(20-12-4-2-1-3-11(12)17(23)24)13-8-27-18(21-13)19-10-5-6-14-15(7-10)26-9-25-14/h1-8H,9H2,(H,19,21)(H,20,22)(H,23,24)
InChIKeyLDELNGISDZWDQX-UHFFFAOYSA-N
XLogP3.57
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
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-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 90506218
2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84554999
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 16914985
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84550167
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2-methylbenzimidazol-1-yl)methanone
CID 84555028

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 84555022) is 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is LDELNGISDZWDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S/c22-16(20-12-4-2-1-3-11(12)17(23)24)13-8-27-18(21-13)19-10-5-6-14-15(7-10)26-9-25-14/h1-8H,9H2,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 84555022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).