4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole

C9H9ClN2OS — CID 130517502

IUPAC4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole
SMILESCc1nc(-c2nc(CCCl)cs2)co1
InChIInChI=1S/C9H9ClN2OS/c1-6-11-8(4-13-6)9-12-7(2-3-10)5-14-9/h4-5H,2-3H2,1H3
InChIKeyUGTJBVAAWCMPAA-UHFFFAOYSA-N
MW228.70 g/mol
LogP2.89
Rot. Bonds3

About 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole

4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole (PubChem CID 130517502) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole
PubChem CID130517502
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole
SMILESCc1nc(-c2nc(CCCl)cs2)co1
InChIInChI=1S/C9H9ClN2OS/c1-6-11-8(4-13-6)9-12-7(2-3-10)5-14-9/h4-5H,2-3H2,1H3
InChIKeyUGTJBVAAWCMPAA-UHFFFAOYSA-N
XLogP2.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-2-(1-methyltriazol-4-yl)-1,3-thiazole
CID 130598605
2-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-5-methyl-1,3-thiazole
CID 130965339
4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
4-(2-chloroethyl)-2-(5-chloro-1-methylimidazol-2-yl)-1,3-thiazole
CID 130512359
2-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]ethanamine
CID 130512401
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
4-(3-chloropropyl)-2-(4-methylquinolin-2-yl)-1,3-thiazole
CID 114754541
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
4-(2-methyl-1,3-oxazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43704886
2-(5-bromo-2-fluorophenyl)-4-(2-chloroethyl)-1,3-thiazole
CID 116889010
2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
CID 116888995

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole?
The IUPAC name of 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole (CID 130517502) is 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole?
The canonical SMILES for 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole is Cc1nc(-c2nc(CCCl)cs2)co1.
What is the InChIKey of 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole?
The InChIKey is UGTJBVAAWCMPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c1-6-11-8(4-13-6)9-12-7(2-3-10)5-14-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole?
4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole has a molecular weight of 228.70 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 130517502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).