2H-cyclohepta[d][1,3]thiazole

C8H7NS — CID 68681003

IUPAC2H-cyclohepta[d][1,3]thiazole
SMILESC1=CC=C2SCN=C2C=C1
InChIInChI=1S/C8H7NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2
InChIKeySXNMUZQWTWBSBL-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.14
Rot. Bonds

About 2H-cyclohepta[d][1,3]thiazole

2H-cyclohepta[d][1,3]thiazole (PubChem CID 68681003) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 2H-cyclohepta[d][1,3]thiazole.

Molecular Properties

Compound Name2H-cyclohepta[d][1,3]thiazole
PubChem CID68681003
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name2H-cyclohepta[d][1,3]thiazole
SMILESC1=CC=C2SCN=C2C=C1
InChIInChI=1S/C8H7NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2
InChIKeySXNMUZQWTWBSBL-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[d][1,3]thiazole?
The IUPAC name of 2H-cyclohepta[d][1,3]thiazole (CID 68681003) is 2H-cyclohepta[d][1,3]thiazole.
What is the SMILES notation for 2H-cyclohepta[d][1,3]thiazole?
The canonical SMILES for 2H-cyclohepta[d][1,3]thiazole is C1=CC=C2SCN=C2C=C1.
What is the InChIKey of 2H-cyclohepta[d][1,3]thiazole?
The InChIKey is SXNMUZQWTWBSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2.
What are the key properties of 2H-cyclohepta[d][1,3]thiazole?
2H-cyclohepta[d][1,3]thiazole has a molecular weight of 149.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[d][1,3]thiazole is sourced from PubChem (CID 68681003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).