2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole

C14H15NS2 — CID 139763464

IUPAC2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole
SMILESCCCc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C14H15NS2/c1-2-5-13-15-14-10-6-3-4-7-11(10)16-9-8-12(14)17-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyWRDSLYLZIBNGJY-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.41
Rot. Bonds2

About 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole

2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole (PubChem CID 139763464) has the molecular formula C14H15NS2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole
PubChem CID139763464
Molecular FormulaC14H15NS2
Molecular Weight261.41 g/mol
Exact Mass261.06
IUPAC Name2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole
SMILESCCCc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C14H15NS2/c1-2-5-13-15-14-10-6-3-4-7-11(10)16-9-8-12(14)17-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyWRDSLYLZIBNGJY-UHFFFAOYSA-N
XLogP4.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole (CID 139763464) is 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole is CCCc1nc2c(s1)CCSc1ccccc1-2.
What is the InChIKey of 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole?
The InChIKey is WRDSLYLZIBNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS2/c1-2-5-13-15-14-10-6-3-4-7-11(10)16-9-8-12(14)17-13/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole?
2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole has a molecular weight of 261.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 139763464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).