3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H11ClN4O4S2 — CID 60529598

IUPAC3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C17H11ClN4O4S2/c18-15-5-4-14(28-15)11-7-13(26-21-11)16(23)20-17-19-12(8-27-17)9-2-1-3-10(6-9)22(24)25/h1-6,8,13H,7H2,(H,19,20,23)
InChIKeyDPHJIOCYZJEPHI-UHFFFAOYSA-N
MW434.89 g/mol
LogP4.56
Rot. Bonds5

About 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 60529598) has the molecular formula C17H11ClN4O4S2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID60529598
Molecular FormulaC17H11ClN4O4S2
Molecular Weight434.89 g/mol
Exact Mass433.99
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C17H11ClN4O4S2/c18-15-5-4-14(28-15)11-7-13(26-21-11)16(23)20-17-19-12(8-27-17)9-2-1-3-10(6-9)22(24)25/h1-6,8,13H,7H2,(H,19,20,23)
InChIKeyDPHJIOCYZJEPHI-UHFFFAOYSA-N
XLogP4.56
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60529664
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 41100082
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16804300
1-cyano-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 60584227
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 25315739

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 60529598) is 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DPHJIOCYZJEPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O4S2/c18-15-5-4-14(28-15)11-7-13(26-21-11)16(23)20-17-19-12(8-27-17)9-2-1-3-10(6-9)22(24)25/h1-6,8,13H,7H2,(H,19,20,23).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 434.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 60529598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).