2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

C19H17ClN4OS3 — CID 6863775

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1
InChIInChI=1S/C19H17ClN4OS3/c1-13-5-4-6-14(9-13)10-21-22-17(25)12-27-19-24-23-18(28-19)26-11-15-7-2-3-8-16(15)20/h2-10H,11-12H2,1H3,(H,22,25)/b21-10+
InChIKeyHHIPEKCDHFHVQK-UFFVCSGVSA-N
MW449.03 g/mol
LogP5.03
Rot. Bonds8

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (PubChem CID 6863775) has the molecular formula C19H17ClN4OS3 and a molecular weight of 449.03 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
PubChem CID6863775
Molecular FormulaC19H17ClN4OS3
Molecular Weight449.03 g/mol
Exact Mass448.03
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
SMILESCc1cccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1
InChIInChI=1S/C19H17ClN4OS3/c1-13-5-4-6-14(9-13)10-21-22-17(25)12-27-19-24-23-18(28-19)26-11-15-7-2-3-8-16(15)20/h2-10H,11-12H2,1H3,(H,22,25)/b21-10+
InChIKeyHHIPEKCDHFHVQK-UFFVCSGVSA-N
XLogP5.03
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.03
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide 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

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6862991
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6886599
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3736594
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6886952
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6878036
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135632080
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6865484
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887950
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide (CID 6863775) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is Cc1cccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
The InChIKey is HHIPEKCDHFHVQK-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H17ClN4OS3/c1-13-5-4-6-14(9-13)10-21-22-17(25)12-27-19-24-23-18(28-19)26-11-15-7-2-3-8-16(15)20/h2-10H,11-12H2,1H3,(H,22,25)/b21-10+.
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide has a molecular weight of 449.03 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).