2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole

C12H12ClNS2 — CID 79770670

IUPAC2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(CSCc2cnc(Cl)s2)c1
InChIInChI=1S/C12H12ClNS2/c1-9-3-2-4-10(5-9)7-15-8-11-6-14-12(13)16-11/h2-6H,7-8H2,1H3
InChIKeyXTHALWBWSWYMJD-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.54
Rot. Bonds4

About 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole

2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole (PubChem CID 79770670) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
PubChem CID79770670
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(CSCc2cnc(Cl)s2)c1
InChIInChI=1S/C12H12ClNS2/c1-9-3-2-4-10(5-9)7-15-8-11-6-14-12(13)16-11/h2-6H,7-8H2,1H3
InChIKeyXTHALWBWSWYMJD-UHFFFAOYSA-N
XLogP4.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 168579749
[4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanylmethyl]phenyl]methanol
CID 110007069
2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 62770937
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
2-chloro-5-[(3-methylphenoxy)methyl]-1,3-thiazole;ethane
CID 145486679
5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 104809988
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426
[5-[(3-methylphenyl)methylsulfanylmethyl]pyrazin-2-yl]hydrazine
CID 103062082
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]ethanol
CID 79765524
(2-chloro-1,3-thiazol-5-yl)methyl 3-methylbenzoate
CID 1479747
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442
2-chloro-6-ethyl-4-[(3-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidine
CID 103323026

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole (CID 79770670) is 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole is Cc1cccc(CSCc2cnc(Cl)s2)c1.
What is the InChIKey of 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is XTHALWBWSWYMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c1-9-3-2-4-10(5-9)7-15-8-11-6-14-12(13)16-11/h2-6H,7-8H2,1H3.
What are the key properties of 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole?
2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 269.82 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 79770670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).