(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C17H12ClNO3S — CID 134052740

IUPAC(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2csc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H12ClNO3S/c1-21-13-5-7-14(8-6-13)22-17(20)15-10-23-16(19-15)11-3-2-4-12(18)9-11/h2-10H,1H3
InChIKeyZKIHKMDQSDKEBK-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.69
Rot. Bonds4

About (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 134052740) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID134052740
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(OC(=O)c2csc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C17H12ClNO3S/c1-21-13-5-7-14(8-6-13)22-17(20)15-10-23-16(19-15)11-3-2-4-12(18)9-11/h2-10H,1H3
InChIKeyZKIHKMDQSDKEBK-UHFFFAOYSA-N
XLogP4.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55573968
2-(3-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523815
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066553
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
(4-benzamidophenyl) 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 26663350
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827271
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55393172
[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 134051754
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
(2-propyl-1,3-thiazol-4-yl)methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55570096
[2-(4-bromophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827232

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 134052740) is (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is COc1ccc(OC(=O)c2csc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZKIHKMDQSDKEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-21-13-5-7-14(8-6-13)22-17(20)15-10-23-16(19-15)11-3-2-4-12(18)9-11/h2-10H,1H3.
What are the key properties of (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 345.81 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).