5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole

C12H13NOS — CID 143483240

IUPAC5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole
SMILESCOC1=CCC=C(C)C=C1c1cncs1
InChIInChI=1S/C12H13NOS/c1-9-4-3-5-11(14-2)10(6-9)12-7-13-8-15-12/h4-8H,3H2,1-2H3
InChIKeyCZZNBJUNFGKNKY-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.41
Rot. Bonds2

About 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole

5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole (PubChem CID 143483240) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole
PubChem CID143483240
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole
SMILESCOC1=CCC=C(C)C=C1c1cncs1
InChIInChI=1S/C12H13NOS/c1-9-4-3-5-11(14-2)10(6-9)12-7-13-8-15-12/h4-8H,3H2,1-2H3
InChIKeyCZZNBJUNFGKNKY-UHFFFAOYSA-N
XLogP3.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole;ethane
CID 144794180
ethane;5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-2-methyl-1,3-thiazole
CID 145557461
(1Z)-2-[5-[(2E)-4-methoxyhexa-2,4,5-trien-3-yl]-1,3-thiazol-2-yl]-3-methylbuta-1,3-dien-1-amine
CID 176524193
2-bromo-5-[(E)-2-cyclohepta-1,3,5,6-tetraen-1-yl-2-methoxyethenyl]-1,3-thiazole
CID 144794181
5-[(2E,4E)-5-methoxyhepta-2,4,6-trien-3-yl]-2-methyl-1,3-thiazole
CID 145557462
methyl (2Z)-3-(1,3-thiazol-5-yl)but-2-enoate
CID 165745807

Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole?
The IUPAC name of 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole (CID 143483240) is 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole.
What is the SMILES notation for 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole?
The canonical SMILES for 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole is COC1=CCC=C(C)C=C1c1cncs1.
What is the InChIKey of 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole?
The InChIKey is CZZNBJUNFGKNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-9-4-3-5-11(14-2)10(6-9)12-7-13-8-15-12/h4-8H,3H2,1-2H3.
What are the key properties of 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole?
5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole has a molecular weight of 219.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-3-methylcyclohepta-1,3,6-trien-1-yl)-1,3-thiazole is sourced from PubChem (CID 143483240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).