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

C16H11ClN4O3S — CID 4654719

IUPAC5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H11ClN4O3S/c1-9-4-2-3-5-11(9)15-19-20-16(25-15)18-14(22)12-8-10(17)6-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyZYJQTKOUUQBLHF-UHFFFAOYSA-N
MW374.81 g/mol
LogP4.33
Rot. Bonds4

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

5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 4654719) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID4654719
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H11ClN4O3S/c1-9-4-2-3-5-11(9)15-19-20-16(25-15)18-14(22)12-8-10(17)6-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22)
InChIKeyZYJQTKOUUQBLHF-UHFFFAOYSA-N
XLogP4.33
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 54.33
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

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 5170199
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133
2-[(5-chloro-2-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 3257929
5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 23827494
N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
CID 4621765
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952
5-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 113218119
5-chloro-2-nitro-N-(2-phenylphenyl)benzamide
CID 8005539
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
CID 112794669

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 4654719) is 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is Cc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is ZYJQTKOUUQBLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c1-9-4-2-3-5-11(9)15-19-20-16(25-15)18-14(22)12-8-10(17)6-7-13(12)21(23)24/h2-8H,1H3,(H,18,20,22).
What are the key properties of 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 374.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 4654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).