4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole

C17H14BrNS2 — CID 143092083

IUPAC4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole
SMILESBrc1cccc(SCc2csc(C3=CC=CC=CC3)n2)c1
InChIInChI=1S/C17H14BrNS2/c18-14-8-5-9-16(10-14)20-11-15-12-21-17(19-15)13-6-3-1-2-4-7-13/h1-6,8-10,12H,7,11H2
InChIKeyFZQGTDBZGVUESX-UHFFFAOYSA-N
MW376.34 g/mol
LogP6.10
Rot. Bonds4

About 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole

4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole (PubChem CID 143092083) has the molecular formula C17H14BrNS2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole
PubChem CID143092083
Molecular FormulaC17H14BrNS2
Molecular Weight376.34 g/mol
Exact Mass374.98
IUPAC Name4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole
SMILESBrc1cccc(SCc2csc(C3=CC=CC=CC3)n2)c1
InChIInChI=1S/C17H14BrNS2/c18-14-8-5-9-16(10-14)20-11-15-12-21-17(19-15)13-6-3-1-2-4-7-13/h1-6,8-10,12H,7,11H2
InChIKeyFZQGTDBZGVUESX-UHFFFAOYSA-N
XLogP6.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole?
The IUPAC name of 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole (CID 143092083) is 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole.
What is the SMILES notation for 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole?
The canonical SMILES for 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole is Brc1cccc(SCc2csc(C3=CC=CC=CC3)n2)c1.
What is the InChIKey of 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole?
The InChIKey is FZQGTDBZGVUESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS2/c18-14-8-5-9-16(10-14)20-11-15-12-21-17(19-15)13-6-3-1-2-4-7-13/h1-6,8-10,12H,7,11H2.
What are the key properties of 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole?
4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole has a molecular weight of 376.34 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)sulfanylmethyl]-2-cyclohepta-1,3,5-trien-1-yl-1,3-thiazole is sourced from PubChem (CID 143092083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).