5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole

C12H15NS — CID 139505736

IUPAC5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(C2=CC=CCC2)s1
InChIInChI=1S/C12H15NS/c1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyWHLLHKFEOOAXTQ-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.00
Rot. Bonds2

About 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole

5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole (PubChem CID 139505736) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole
PubChem CID139505736
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ncc(C2=CC=CCC2)s1
InChIInChI=1S/C12H15NS/c1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyWHLLHKFEOOAXTQ-UHFFFAOYSA-N
XLogP4.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Methyl-5-[[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,3-thiazole
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2-(4-Fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-thiazole
CID 123527995
2-(4-Ethenyl-5-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yl-1,3-thiazole
CID 129268017
5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-2-methyl-1,3-thiazole
CID 143331081
5-[(2Z,4E)-5-fluorohexa-2,4-dienyl]-2-methyl-1,3-thiazole
CID 143331089
[(4Z,6Z)-7-fluoro-2-methyl-6-(2-methyl-1,3-thiazol-5-yl)octa-2,4,6-trien-3-yl]-trimethylstannane
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5-Butyl-2-ethylthiazole
CID 581137
2-methyl-5-[(E)-prop-1-enyl]-1,3-thiazole
CID 57305421
2-Isobutyl-5-phenylthiazole
CID 85865507
5-(3-Methylbut-2-en-2-yl)-2-propyl-1,3-thiazole
CID 101848667

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole (CID 139505736) is 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole is CC(C)c1ncc(C2=CC=CCC2)s1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole?
The InChIKey is WHLLHKFEOOAXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole?
5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole has a molecular weight of 205.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 139505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).