N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide

C13H17N3O3S2 — CID 76869138

IUPACN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)NN=c1sc2ccccc2n1C
InChIInChI=1S/C13H17N3O3S2/c1-3-8-21(18,19)9-12(17)14-15-13-16(2)10-6-4-5-7-11(10)20-13/h4-7H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyLTUFUKHCAILIOA-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.00
Rot. Bonds5

About N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide

N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide (PubChem CID 76869138) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
PubChem CID76869138
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
SMILESCCCS(=O)(=O)CC(=O)NN=c1sc2ccccc2n1C
InChIInChI=1S/C13H17N3O3S2/c1-3-8-21(18,19)9-12(17)14-15-13-16(2)10-6-4-5-7-11(10)20-13/h4-7H,3,8-9H2,1-2H3,(H,14,17)
InChIKeyLTUFUKHCAILIOA-UHFFFAOYSA-N
XLogP1.00
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide 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

ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
2-(benzylcarbamoylamino)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 46560431
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-propanoylphenoxy)acetamide
CID 7928967
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
CID 7928957
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964
[(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 798473
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 86932554
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide?
The IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide (CID 76869138) is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide.
What is the SMILES notation for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide?
The canonical SMILES for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide is CCCS(=O)(=O)CC(=O)NN=c1sc2ccccc2n1C.
What is the InChIKey of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide?
The InChIKey is LTUFUKHCAILIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-3-8-21(18,19)9-12(17)14-15-13-16(2)10-6-4-5-7-11(10)20-13/h4-7H,3,8-9H2,1-2H3,(H,14,17).
What are the key properties of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide?
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide has a molecular weight of 327.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide is sourced from PubChem (CID 76869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).