1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one

C10H13NOS — CID 13162396

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C10H13NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-6H2,1H3
InChIKeyOSQTUUFPVAHWGU-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.15
Rot. Bonds2

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one (PubChem CID 13162396) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one
PubChem CID13162396
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one
SMILESCC(=O)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C10H13NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-6H2,1H3
InChIKeyOSQTUUFPVAHWGU-UHFFFAOYSA-N
XLogP2.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 14913369
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
CID 17749983
4,5,6,7-Tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 23301518
2-Chloro-4,5,6,7-tetrahydro-1,3-benzothiazol-6-one
CID 55253110
2-Ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
CID 62079122
2-Methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 12696967
(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)methanol
CID 46784931
Sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate
CID 75412210
2-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 90713387
5-Methyl-4-ethyl-2-propanonyl-thiazol
CID 12842626
2-Methyl-4,5,6,7-tetrahydrobenzothiazol-7-one oxime
CID 85783801
2-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62077925

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one (CID 13162396) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one is CC(=O)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one?
The InChIKey is OSQTUUFPVAHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-6H2,1H3.
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one has a molecular weight of 195.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-2-one is sourced from PubChem (CID 13162396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).