N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

C18H15N3O5S — CID 84554707

IUPACN-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cs2)cc1
InChIInChI=1S/C18H15N3O5S/c1-26-13-5-2-11(3-6-13)8-17-19-15(10-27-17)18(23)20-14-9-12(21(24)25)4-7-16(14)22/h2-7,9-10,22H,8H2,1H3,(H,20,23)
InChIKeyFIYYWBYUNDARLU-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.61
Rot. Bonds6

About N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 84554707) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID84554707
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cs2)cc1
InChIInChI=1S/C18H15N3O5S/c1-26-13-5-2-11(3-6-13)8-17-19-15(10-27-17)18(23)20-14-9-12(21(24)25)4-7-16(14)22/h2-7,9-10,22H,8H2,1H3,(H,20,23)
InChIKeyFIYYWBYUNDARLU-UHFFFAOYSA-N
XLogP3.61
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84554690
N-(5-chloro-2-methylphenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 84554668
N-(2-hydroxy-5-nitrophenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451270
2-benzyl-N-(2-hydroxy-5-methylphenyl)-1,3-thiazole-4-carboxamide
CID 60561856
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 39887290
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
N-(2-chloro-4-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550434
2-[(4-methoxyphenyl)methyl]-N-(2,4,4-trimethylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 84556750
2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66377693
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661
2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84556753
2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 84556759

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 84554707) is N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is COc1ccc(Cc2nc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cs2)cc1.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FIYYWBYUNDARLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-26-13-5-2-11(3-6-13)8-17-19-15(10-27-17)18(23)20-14-9-12(21(24)25)4-7-16(14)22/h2-7,9-10,22H,8H2,1H3,(H,20,23).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84554707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).