5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine

C14H11N5O2S2 — CID 164608589

IUPAC5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=Cc2cccs2)s1
InChIInChI=1S/C14H11N5O2S2/c1-10-17-18(11-4-6-12(7-5-11)19(20)21)14(23-10)16-15-9-13-3-2-8-22-13/h2-9H,1H3
InChIKeyREERSMKUGZBFBC-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.15
Rot. Bonds4

About 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine

5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine (PubChem CID 164608589) has the molecular formula C14H11N5O2S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine
PubChem CID164608589
Molecular FormulaC14H11N5O2S2
Molecular Weight345.41 g/mol
Exact Mass345.04
IUPAC Name5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=Cc2cccs2)s1
InChIInChI=1S/C14H11N5O2S2/c1-10-17-18(11-4-6-12(7-5-11)19(20)21)14(23-10)16-15-9-13-3-2-8-22-13/h2-9H,1H3
InChIKeyREERSMKUGZBFBC-UHFFFAOYSA-N
XLogP3.15
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine?
The IUPAC name of 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine (CID 164608589) is 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(=NN=Cc2cccs2)s1.
What is the InChIKey of 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine?
The InChIKey is REERSMKUGZBFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S2/c1-10-17-18(11-4-6-12(7-5-11)19(20)21)14(23-10)16-15-9-13-3-2-8-22-13/h2-9H,1H3.
What are the key properties of 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine?
5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine has a molecular weight of 345.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 164608589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).