2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone

C10H12ClNOS — CID 71670505

IUPAC2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone
SMILESO=C(CCl)c1nc2c(s1)CCCCC2
InChIInChI=1S/C10H12ClNOS/c11-6-8(13)10-12-7-4-2-1-3-5-9(7)14-10/h1-6H2
InChIKeyMEBVQNHWABBHQV-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.83
Rot. Bonds2

About 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone

2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone (PubChem CID 71670505) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone
PubChem CID71670505
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone
SMILESO=C(CCl)c1nc2c(s1)CCCCC2
InChIInChI=1S/C10H12ClNOS/c11-6-8(13)10-12-7-4-2-1-3-5-9(7)14-10/h1-6H2
InChIKeyMEBVQNHWABBHQV-UHFFFAOYSA-N
XLogP2.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
[(2S,6S)-2,6-bis(hydroxymethyl)morpholin-4-yl]-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methanone
CID 166314127
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylalumane
CID 163887641
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610049
trans-(1R,2R)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610050
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(methylamino)butanamide
CID 119743801
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone (CID 71670505) is 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone is O=C(CCl)c1nc2c(s1)CCCCC2.
What is the InChIKey of 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone?
The InChIKey is MEBVQNHWABBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c11-6-8(13)10-12-7-4-2-1-3-5-9(7)14-10/h1-6H2.
What are the key properties of 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone?
2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone has a molecular weight of 229.73 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethanone is sourced from PubChem (CID 71670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).