5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole

C17H19NS — CID 143039092

IUPAC5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
SMILESCC1=CC=C(c2nc3c(s2)=CC=CC(C)(C)C=3)CC1
InChIInChI=1S/C17H19NS/c1-12-6-8-13(9-7-12)16-18-14-11-17(2,3)10-4-5-15(14)19-16/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyVMRXCYFGPUWBFP-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.42
Rot. Bonds1

About 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole

5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole (PubChem CID 143039092) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
PubChem CID143039092
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole
SMILESCC1=CC=C(c2nc3c(s2)=CC=CC(C)(C)C=3)CC1
InChIInChI=1S/C17H19NS/c1-12-6-8-13(9-7-12)16-18-14-11-17(2,3)10-4-5-15(14)19-16/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyVMRXCYFGPUWBFP-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole with MolForge

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Related Compounds

2-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142358274
4,7-dimethyl-2-[(3E,5Z)-8-methylnona-1,3,5-trien-4-yl]-5,6-dihydro-1,3-benzothiazole
CID 142358276
2-(4-Bromocyclohepta-1,3,6-trien-1-yl)-4,7-dimethyl-5,6-dihydro-1,3-benzothiazole
CID 142383894
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine;ethane
CID 142394294
ethane;(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513129
(4E,5E)-2-cyclohexa-1,3-dien-1-yl-4,5-di(ethylidene)-1,3-thiazole
CID 163629756
5-(4,7-dimethyl-5,6-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclohepta-1,4,6-trien-1-amine
CID 142394295
(4E)-5-methylidene-2-[(3E,5Z)-5-methylocta-1,3,5,7-tetraen-4-yl]-4-[(Z)-3-methylpent-3-enylidene]-1,3-thiazole
CID 144513130

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole?
The IUPAC name of 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole (CID 143039092) is 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole?
The canonical SMILES for 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole is CC1=CC=C(c2nc3c(s2)=CC=CC(C)(C)C=3)CC1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole?
The InChIKey is VMRXCYFGPUWBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-12-6-8-13(9-7-12)16-18-14-11-17(2,3)10-4-5-15(14)19-16/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole?
5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole has a molecular weight of 269.41 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylcyclohexa-1,3-dien-1-yl)cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 143039092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).