2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole

C11H9BrClNS2 — CID 66142867

IUPAC2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CSc2ccccc2Br)n1
InChIInChI=1S/C11H9BrClNS2/c12-9-3-1-2-4-10(9)15-7-11-14-8(5-13)6-16-11/h1-4,6H,5,7H2
InChIKeyPNJZNGLDOUIOKJ-UHFFFAOYSA-N
MW334.69 g/mol
LogP4.94
Rot. Bonds4

About 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole

2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 66142867) has the molecular formula C11H9BrClNS2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID66142867
Molecular FormulaC11H9BrClNS2
Molecular Weight334.69 g/mol
Exact Mass332.90
IUPAC Name2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CSc2ccccc2Br)n1
InChIInChI=1S/C11H9BrClNS2/c12-9-3-1-2-4-10(9)15-7-11-14-8(5-13)6-16-11/h1-4,6H,5,7H2
InChIKeyPNJZNGLDOUIOKJ-UHFFFAOYSA-N
XLogP4.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66142930
2-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66145276
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
1-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66051369
2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501364
[2-[(2-bromophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazol-5-yl]methanamine
CID 114361816
5-acetyl-2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 106696261
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79831568
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 82840747
3-[(2-bromophenyl)sulfanylmethyl]-5-iodo-1,2,4-thiadiazole
CID 102618710

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole (CID 66142867) is 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CSc2ccccc2Br)n1.
What is the InChIKey of 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is PNJZNGLDOUIOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS2/c12-9-3-1-2-4-10(9)15-7-11-14-8(5-13)6-16-11/h1-4,6H,5,7H2.
What are the key properties of 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole?
2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 334.69 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 66142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).