4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]

C18H19NS — CID 14269660

IUPAC4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
SMILESc1ccc(C2CCC3(CC2)Nc2ccccc2S3)cc1
InChIInChI=1S/C18H19NS/c1-2-6-14(7-3-1)15-10-12-18(13-11-15)19-16-8-4-5-9-17(16)20-18/h1-9,15,19H,10-13H2
InChIKeyPRHSHSBELQVCKN-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.26
Rot. Bonds1

About 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]

4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] (PubChem CID 14269660) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane].

Molecular Properties

Compound Name4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
PubChem CID14269660
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
SMILESc1ccc(C2CCC3(CC2)Nc2ccccc2S3)cc1
InChIInChI=1S/C18H19NS/c1-2-6-14(7-3-1)15-10-12-18(13-11-15)19-16-8-4-5-9-17(16)20-18/h1-9,15,19H,10-13H2
InChIKeyPRHSHSBELQVCKN-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4'-methylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
CID 778034
spiro[3H-1,3-benzothiazole-2,1'-cycloheptane]
CID 691411
CID 7012356
CID 7012356
(3R)-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 1239785
6-phenylspiro[2.5]octane
CID 123640963
benzene;cyclopropylbenzene
CID 144638417
8-phenyl-2-azaspiro[4.5]decan-3-one
CID 10489597
2,2-difluoro-3H-1,3-benzothiazole
CID 162547597
(1-methyl-4-phenylcyclohexyl)benzene
CID 164683262
4-phenyl-1-thiophen-3-ylcyclohexan-1-ol
CID 65099659
4-phenylthiane
CID 601191
1,1-dimethyl-8-phenyl-2-azaspiro[4.5]decan-3-one
CID 66109358

Frequently Asked Questions

What is the IUPAC name of 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The IUPAC name of 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] (CID 14269660) is 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane].
What is the SMILES notation for 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The canonical SMILES for 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] is c1ccc(C2CCC3(CC2)Nc2ccccc2S3)cc1.
What is the InChIKey of 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
The InChIKey is PRHSHSBELQVCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-2-6-14(7-3-1)15-10-12-18(13-11-15)19-16-8-4-5-9-17(16)20-18/h1-9,15,19H,10-13H2.
What are the key properties of 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane]?
4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] has a molecular weight of 281.42 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-phenylspiro[3H-1,3-benzothiazole-2,1'-cyclohexane] is sourced from PubChem (CID 14269660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).