oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C17H18ClNO3S — CID 60599239

IUPACoxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC1CCCCO1
InChIInChI=1S/C17H18ClNO3S/c1-11-15(17(20)22-10-14-7-2-3-8-21-14)23-16(19-11)12-5-4-6-13(18)9-12/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeyUQIFMDHMLQXZEO-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.50
Rot. Bonds4

About oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 60599239) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID60599239
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Nameoxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC1CCCCO1
InChIInChI=1S/C17H18ClNO3S/c1-11-15(17(20)22-10-14-7-2-3-8-21-14)23-16(19-11)12-5-4-6-13(18)9-12/h4-6,9,14H,2-3,7-8,10H2,1H3
InChIKeyUQIFMDHMLQXZEO-UHFFFAOYSA-N
XLogP4.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
5-O-methyl 3-O-(oxolan-2-ylmethyl) 4-(3-chlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 22898679
2-(3-chlorophenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46469744
oxan-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 55219420
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
2-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 24679423
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55392987
ethyl 1-[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylate
CID 42922757
oxan-2-ylmethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 60599251
oxan-2-ylmethyl 3-aminothiophene-2-carboxylate
CID 61308304
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9064912

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 60599239) is oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UQIFMDHMLQXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-11-15(17(20)22-10-14-7-2-3-8-21-14)23-16(19-11)12-5-4-6-13(18)9-12/h4-6,9,14H,2-3,7-8,10H2,1H3.
What are the key properties of oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 351.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60599239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).