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

C17H13ClN4O3S2 — CID 15944859

IUPACN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S2/c1-10-12(6-4-8-14(10)22(24)25)15(23)19-16-20-21-17(27-16)26-9-11-5-2-3-7-13(11)18/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyXAIZBKXTVXFSFI-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.95
Rot. Bonds6

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 15944859) has the molecular formula C17H13ClN4O3S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID15944859
Molecular FormulaC17H13ClN4O3S2
Molecular Weight420.90 g/mol
Exact Mass420.01
IUPAC NameN-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S2/c1-10-12(6-4-8-14(10)22(24)25)15(23)19-16-20-21-17(27-16)26-9-11-5-2-3-7-13(11)18/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyXAIZBKXTVXFSFI-UHFFFAOYSA-N
XLogP4.95
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832358
2-chloro-N-[5-[(2-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1315651
N-[4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 141338934
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832370
4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957668
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832392
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 16959440

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 15944859) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is XAIZBKXTVXFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S2/c1-10-12(6-4-8-14(10)22(24)25)15(23)19-16-20-21-17(27-16)26-9-11-5-2-3-7-13(11)18/h2-8H,9H2,1H3,(H,19,20,23).
What are the key properties of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 420.90 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 15944859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).