2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile

C12H9BrN2S2 — CID 66056129

IUPAC2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN2S2/c13-9-1-3-11(4-2-9)16-8-12-15-10(5-6-14)7-17-12/h1-4,7H,5,8H2
InChIKeySGMUIXLBKRHGNQ-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.26
Rot. Bonds4

About 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile

2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 66056129) has the molecular formula C12H9BrN2S2 and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID66056129
Molecular FormulaC12H9BrN2S2
Molecular Weight325.26 g/mol
Exact Mass323.94
IUPAC Name2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C12H9BrN2S2/c13-9-1-3-11(4-2-9)16-8-12-15-10(5-6-14)7-17-12/h1-4,7H,5,8H2
InChIKeySGMUIXLBKRHGNQ-UHFFFAOYSA-N
XLogP4.26
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile (CID 66056129) is 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile is N#CCc1csc(CSc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is SGMUIXLBKRHGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2S2/c13-9-1-3-11(4-2-9)16-8-12-15-10(5-6-14)7-17-12/h1-4,7H,5,8H2.
What are the key properties of 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 325.26 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 66056129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).