2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone

C13H13NOS — CID 126599934

IUPAC2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone
SMILESCc1nc2cc(C(=O)CC3CC3)ccc2s1
InChIInChI=1S/C13H13NOS/c1-8-14-11-7-10(4-5-13(11)16-8)12(15)6-9-2-3-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJVCLEPIMSUWMJO-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.59
Rot. Bonds3

About 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone

2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone (PubChem CID 126599934) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone
PubChem CID126599934
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone
SMILESCc1nc2cc(C(=O)CC3CC3)ccc2s1
InChIInChI=1S/C13H13NOS/c1-8-14-11-7-10(4-5-13(11)16-8)12(15)6-9-2-3-9/h4-5,7,9H,2-3,6H2,1H3
InChIKeyJVCLEPIMSUWMJO-UHFFFAOYSA-N
XLogP3.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone 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-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-5-carboxamide
CID 27089017
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
2-cyclobutyl-1-(2-methylquinolin-6-yl)ethanone
CID 103168015
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
4-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 155495503
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50971877
N-(4-ethyl-4-aza-5-phosphaspiro[2.3]hexan-6-yl)-2-methyl-1,3-benzothiazole-5-carboxamide
CID 139541717
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 152800337
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The IUPAC name of 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone (CID 126599934) is 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone.
What is the SMILES notation for 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The canonical SMILES for 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone is Cc1nc2cc(C(=O)CC3CC3)ccc2s1.
What is the InChIKey of 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The InChIKey is JVCLEPIMSUWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-8-14-11-7-10(4-5-13(11)16-8)12(15)6-9-2-3-9/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone has a molecular weight of 231.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2-methyl-1,3-benzothiazol-5-yl)ethanone is sourced from PubChem (CID 126599934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).