N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

C21H13ClN4O3S — CID 12706527

IUPACN-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\sc(-c2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H13ClN4O3S/c22-16-8-6-15(7-9-16)20-24-25(17-10-12-18(13-11-17)26(28)29)21(30-20)23-19(27)14-4-2-1-3-5-14/h1-13H/b23-21-
InChIKeyYRYSNRMSZYLENI-LNVKXUELSA-N
MW436.88 g/mol
LogP4.90
Rot. Bonds4

About N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 12706527) has the molecular formula C21H13ClN4O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
PubChem CID12706527
Molecular FormulaC21H13ClN4O3S
Molecular Weight436.88 g/mol
Exact Mass436.04
IUPAC NameN-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESO=C(/N=c1\sc(-c2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H13ClN4O3S/c22-16-8-6-15(7-9-16)20-24-25(17-10-12-18(13-11-17)26(28)29)21(30-20)23-19(27)14-4-2-1-3-5-14/h1-13H/b23-21-
InChIKeyYRYSNRMSZYLENI-LNVKXUELSA-N
XLogP4.90
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
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

N-[3-(4-chlorophenyl)-5-pyrimido[1,2-a]benzimidazol-4-yl-1,3,4-thiadiazol-2-ylidene]benzamide
CID 86574397
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518
(E)-3-[5-chloro-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 56602053
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
1-(4-chlorophenyl)-N-(3,3-diphenylpropyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42662908
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2151033
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 40885730

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (CID 12706527) is N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is O=C(/N=c1\sc(-c2ccc(Cl)cc2)nn1-c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The InChIKey is YRYSNRMSZYLENI-LNVKXUELSA-N. The full InChI is InChI=1S/C21H13ClN4O3S/c22-16-8-6-15(7-9-16)20-24-25(17-10-12-18(13-11-17)26(28)29)21(30-20)23-19(27)14-4-2-1-3-5-14/h1-13H/b23-21-.
What are the key properties of N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 436.88 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 12706527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).