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

C18H14N4O6S — CID 84554999

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H14N4O6S/c1-26-14-5-3-11(22(24)25)7-12(14)20-17(23)13-8-29-18(21-13)19-10-2-4-15-16(6-10)28-9-27-15/h2-8H,9H2,1H3,(H,19,21)(H,20,23)
InChIKeyGDQWCEMIBSGRHU-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.78
Rot. Bonds6

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

2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 84554999) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
PubChem CID84554999
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H14N4O6S/c1-26-14-5-3-11(22(24)25)7-12(14)20-17(23)13-8-29-18(21-13)19-10-2-4-15-16(6-10)28-9-27-15/h2-8H,9H2,1H3,(H,19,21)(H,20,23)
InChIKeyGDQWCEMIBSGRHU-UHFFFAOYSA-N
XLogP3.78
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 84555006
N-(5-chloro-2-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955450
N-(5-acetamido-2-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16821159
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
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-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
2-(1,3-benzodioxol-5-ylamino)-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 84555032
5-(1,3-benzodioxol-5-ylamino)-N-(2,5-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109293894
6-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-methoxyphenyl)pyridazine-3-carboxamide
CID 109129115
2-(1,3-benzodioxol-5-yloxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17310218
N-(2-chlorophenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955416

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide (CID 84554999) is 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GDQWCEMIBSGRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6S/c1-26-14-5-3-11(22(24)25)7-12(14)20-17(23)13-8-29-18(21-13)19-10-2-4-15-16(6-10)28-9-27-15/h2-8H,9H2,1H3,(H,19,21)(H,20,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84554999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).