N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

C12H16N2OS — CID 166419363

IUPACN-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(s1)CCCC2CC
InChIInChI=1S/C12H16N2OS/c1-3-8-6-5-7-9-11(8)14-12(16-9)13-10(15)4-2/h4,8H,2-3,5-7H2,1H3,(H,13,14,15)
InChIKeyAYMBHOFOTMTDJV-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.10
Rot. Bonds3

About N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide

N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 166419363) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID166419363
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(s1)CCCC2CC
InChIInChI=1S/C12H16N2OS/c1-3-8-6-5-7-9-11(8)14-12(16-9)13-10(15)4-2/h4,8H,2-3,5-7H2,1H3,(H,13,14,15)
InChIKeyAYMBHOFOTMTDJV-UHFFFAOYSA-N
XLogP3.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide 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 2-(prop-2-enoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 166419365
N-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 166406954
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
2-[(4-chlorobenzoyl)amino]-N,N-diethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945366
2,4-diethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 130511874
4-methyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62956816
N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405409
N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945709
ethyl 2-(2-methoxyethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 113395648
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 129329847
4-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 118961407

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 166419363) is N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is C=CC(=O)Nc1nc2c(s1)CCCC2CC.
What is the InChIKey of N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is AYMBHOFOTMTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-8-6-5-7-9-11(8)14-12(16-9)13-10(15)4-2/h4,8H,2-3,5-7H2,1H3,(H,13,14,15).
What are the key properties of N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide?
N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 236.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 166419363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).