N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

C18H18ClN3O4S2 — CID 5084826

IUPACN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h1,5-6,10H,3-4,7-9,11-12H2/b20-18-
InChIKeyWMKQMEUHUXIMCZ-ZZEZOPTASA-N
MW439.95 g/mol
LogP1.45
Rot. Bonds5

About N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide

N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (PubChem CID 5084826) has the molecular formula C18H18ClN3O4S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
PubChem CID5084826
Molecular FormulaC18H18ClN3O4S2
Molecular Weight439.95 g/mol
Exact Mass439.04
IUPAC NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
SMILESC#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H18ClN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h1,5-6,10H,3-4,7-9,11-12H2/b20-18-
InChIKeyWMKQMEUHUXIMCZ-ZZEZOPTASA-N
XLogP1.45
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide 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-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4082690
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetamide
CID 4606162
ethyl 2-[2-(2-oxo-2-piperidin-1-ylethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4169276
methyl 2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4055613
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-morpholin-4-yl-2-oxoethyl)sulfonylacetamide
CID 4609221
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4687562
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 5235698
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3361114
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4142836
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4615957
N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 5056392
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3633234

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide (CID 5084826) is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The canonical SMILES for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
The InChIKey is WMKQMEUHUXIMCZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H18ClN3O4S2/c1-2-7-22-14-6-5-13(19)10-15(14)27-18(22)20-16(23)11-28(25,26)12-17(24)21-8-3-4-9-21/h1,5-6,10H,3-4,7-9,11-12H2/b20-18-.
What are the key properties of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide?
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide has a molecular weight of 439.95 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide is sourced from PubChem (CID 5084826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).