2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C13H17N3OS — CID 116677453

IUPAC2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2c(s1)CCCC2)=C1CNC1
InChIInChI=1S/C13H17N3OS/c1-8(9-6-14-7-9)12(17)16-13-15-10-4-2-3-5-11(10)18-13/h14H,2-7H2,1H3,(H,15,16,17)
InChIKeyRSESDXJPCDZVDA-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.88
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 116677453) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID116677453
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2c(s1)CCCC2)=C1CNC1
InChIInChI=1S/C13H17N3OS/c1-8(9-6-14-7-9)12(17)16-13-15-10-4-2-3-5-11(10)18-13/h14H,2-7H2,1H3,(H,15,16,17)
InChIKeyRSESDXJPCDZVDA-UHFFFAOYSA-N
XLogP1.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
methyl N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)carbamate
CID 115571632
4,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrimidine-2-carboxamide
CID 146080268
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998755
3,5-diacetamido-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)benzamide
CID 60572213
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026
(3S,4S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 98540107
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 17191257
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 116677453) is 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1nc2c(s1)CCCC2)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is RSESDXJPCDZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(9-6-14-7-9)12(17)16-13-15-10-4-2-3-5-11(10)18-13/h14H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 263.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 116677453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).