2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide

C18H17N3O3S2 — CID 135995517

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17N3O3S2/c1-2-11-25-15-9-5-4-8-14(15)20-17(22)12-19-18-13-7-3-6-10-16(13)26(23,24)21-18/h2-10H,1,11-12H2,(H,19,21)(H,20,22)
InChIKeyOXHREUZWSSVQBY-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.64
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 135995517) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID135995517
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H17N3O3S2/c1-2-11-25-15-9-5-4-8-14(15)20-17(22)12-19-18-13-7-3-6-10-16(13)26(23,24)21-18/h2-10H,1,11-12H2,(H,19,21)(H,20,22)
InChIKeyOXHREUZWSSVQBY-UHFFFAOYSA-N
XLogP2.64
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide 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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 135995517) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is OXHREUZWSSVQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-2-11-25-15-9-5-4-8-14(15)20-17(22)12-19-18-13-7-3-6-10-16(13)26(23,24)21-18/h2-10H,1,11-12H2,(H,19,21)(H,20,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 387.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 135995517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).