2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C15H8Cl2N4O3S — CID 60576133

IUPAC2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H8Cl2N4O3S/c16-11-4-2-1-3-10(11)14-19-20-15(25-14)18-13(22)9-6-5-8(21(23)24)7-12(9)17/h1-7H,(H,18,20,22)
InChIKeyVMNCLMJNTSYQGM-UHFFFAOYSA-N
MW395.23 g/mol
LogP4.67
Rot. Bonds4

About 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 60576133) has the molecular formula C15H8Cl2N4O3S and a molecular weight of 395.23 g/mol. Its IUPAC name is 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID60576133
Molecular FormulaC15H8Cl2N4O3S
Molecular Weight395.23 g/mol
Exact Mass393.97
IUPAC Name2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H8Cl2N4O3S/c16-11-4-2-1-3-10(11)14-19-20-15(25-14)18-13(22)9-6-5-8(21(23)24)7-12(9)17/h1-7H,(H,18,20,22)
InChIKeyVMNCLMJNTSYQGM-UHFFFAOYSA-N
XLogP4.67
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 54.67
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

2,4-dichloro-N-[2-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45016467
(E)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 60576198
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 17319707
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 4654719
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398
2-chloro-4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4826312
5,6-dichloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 60576166
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 60576133) is 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is VMNCLMJNTSYQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4O3S/c16-11-4-2-1-3-10(11)14-19-20-15(25-14)18-13(22)9-6-5-8(21(23)24)7-12(9)17/h1-7H,(H,18,20,22).
What are the key properties of 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 395.23 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 60576133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).