N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide

C22H19N5O6S — CID 135437196

IUPACN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide
SMILES[H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H19N5O6S/c1-32-17-7-6-13(9-18(17)33-2)21(29)25-26-10-16(28)19(20(26)23)22-24-15(11-34-22)12-4-3-5-14(8-12)27(30)31/h3-9,11,23,28H,10H2,1-2H3,(H,25,29)/b23-20-
InChIKeyZEFAEJGKCYJOLB-ATJXCDBQSA-N
MW481.49 g/mol
LogP3.64
Rot. Bonds7

About N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide

N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide (PubChem CID 135437196) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide
PubChem CID135437196
Molecular FormulaC22H19N5O6S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC NameN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide
SMILES[H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H19N5O6S/c1-32-17-7-6-13(9-18(17)33-2)21(29)25-26-10-16(28)19(20(26)23)22-24-15(11-34-22)12-4-3-5-14(8-12)27(30)31/h3-9,11,23,28H,10H2,1-2H3,(H,25,29)/b23-20-
InChIKeyZEFAEJGKCYJOLB-ATJXCDBQSA-N
XLogP3.64
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide
CID 135439921
N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-nitrobenzamide
CID 135409840
1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136768087
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 135637110
5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-(2-phenoxyethyl)-2H-pyrrol-3-ol
CID 136652465
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
CID 135475005
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 135653145

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide (CID 135437196) is N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide is [H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide?
The InChIKey is ZEFAEJGKCYJOLB-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-32-17-7-6-13(9-18(17)33-2)21(29)25-26-10-16(28)19(20(26)23)22-24-15(11-34-22)12-4-3-5-14(8-12)27(30)31/h3-9,11,23,28H,10H2,1-2H3,(H,25,29)/b23-20-.
What are the key properties of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide?
N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide has a molecular weight of 481.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135437196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).