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

C18H15N3O4S — CID 84555006

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H15N3O4S/c1-10-2-4-14(22)12(6-10)20-17(23)13-8-26-18(21-13)19-11-3-5-15-16(7-11)25-9-24-15/h2-8,22H,9H2,1H3,(H,19,21)(H,20,23)
InChIKeyJVTMABLQKMHYFL-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.88
Rot. Bonds4

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

2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 84555006) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID84555006
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C18H15N3O4S/c1-10-2-4-14(22)12(6-10)20-17(23)13-8-26-18(21-13)19-11-3-5-15-16(7-11)25-9-24-15/h2-8,22H,9H2,1H3,(H,19,21)(H,20,23)
InChIKeyJVTMABLQKMHYFL-UHFFFAOYSA-N
XLogP3.88
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
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-[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
2-amino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 62787318
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
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-4-chlorophenol
CID 84564796
[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-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide (CID 84555006) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1ccc(O)c(NC(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JVTMABLQKMHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10-2-4-14(22)12(6-10)20-17(23)13-8-26-18(21-13)19-11-3-5-15-16(7-11)25-9-24-15/h2-8,22H,9H2,1H3,(H,19,21)(H,20,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84555006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).