5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C10H7ClN4O3S — CID 80624993

IUPAC5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1nnc(Cl)s1
InChIInChI=1S/C10H7ClN4O3S/c11-10-14-13-9(19-10)8(16)12-5-6-1-3-7(4-2-6)15(17)18/h1-4H,5H2,(H,12,16)
InChIKeyZFFBNBOVGVDEOB-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.03
Rot. Bonds4

About 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624993) has the molecular formula C10H7ClN4O3S and a molecular weight of 298.71 g/mol. Its IUPAC name is 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624993
Molecular FormulaC10H7ClN4O3S
Molecular Weight298.71 g/mol
Exact Mass297.99
IUPAC Name5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)c1nnc(Cl)s1
InChIInChI=1S/C10H7ClN4O3S/c11-10-14-13-9(19-10)8(16)12-5-6-1-3-7(4-2-6)15(17)18/h1-4H,5H2,(H,12,16)
InChIKeyZFFBNBOVGVDEOB-UHFFFAOYSA-N
XLogP2.03
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N-[(4-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47311870
5-chloro-N-(2-chloro-4-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625696
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
6-chloro-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 24903452
5-[[(2-chloro-5-nitrophenyl)methyl-methylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34212874
N-[(4-fluorophenyl)methyl]-5-[(5-nitro-2-oxo-1-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33275313
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
5-chloro-N-(pyridazin-3-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 106895536
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80624993) is 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc([N+](=O)[O-])cc1)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZFFBNBOVGVDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3S/c11-10-14-13-9(19-10)8(16)12-5-6-1-3-7(4-2-6)15(17)18/h1-4H,5H2,(H,12,16).
What are the key properties of 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 298.71 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).