methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C23H20N4O6S — CID 168565161

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(=O)N(CCO)C1
InChIInChI=1S/C23H20N4O6S/c1-33-23(30)17-12-26(9-10-28)22(29)20(17)24-18-8-7-15(27(31)32)11-16(18)21-25-19(13-34-21)14-5-3-2-4-6-14/h2-8,11,13,24,28H,9-10,12H2,1H3
InChIKeyDRFJOQNNZBGNSV-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.06
Rot. Bonds8

About methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565161) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565161
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(=O)N(CCO)C1
InChIInChI=1S/C23H20N4O6S/c1-33-23(30)17-12-26(9-10-28)22(29)20(17)24-18-8-7-15(27(31)32)11-16(18)21-25-19(13-34-21)14-5-3-2-4-6-14/h2-8,11,13,24,28H,9-10,12H2,1H3
InChIKeyDRFJOQNNZBGNSV-UHFFFAOYSA-N
XLogP3.06
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.06
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

methyl 1-(2-hydroxyethyl)-4-[2-(methylamino)-4-nitroanilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562941
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-(4-fluoro-2-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560917
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-3-iodo-5-nitrobenzoic acid
CID 168562257
methyl 4-(3-fluoro-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565624
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
methyl 4-(2-cyano-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561154
2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
CID 168565214
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565161) is methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)cs2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DRFJOQNNZBGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-33-23(30)17-12-26(9-10-28)22(29)20(17)24-18-8-7-15(27(31)32)11-16(18)21-25-19(13-34-21)14-5-3-2-4-6-14/h2-8,11,13,24,28H,9-10,12H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-nitro-2-(4-phenyl-1,3-thiazol-2-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).