(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C20H13NO2S2 — CID 18271193

IUPAC(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C20H13NO2S2/c22-20(18-13-25-19(21-18)16-10-11-24-12-16)23-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H
InChIKeyHKILDCVRCXXJSN-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.76
Rot. Bonds4

About (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 18271193) has the molecular formula C20H13NO2S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
PubChem CID18271193
Molecular FormulaC20H13NO2S2
Molecular Weight363.46 g/mol
Exact Mass363.04
IUPAC Name(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C20H13NO2S2/c22-20(18-13-25-19(21-18)16-10-11-24-12-16)23-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H
InChIKeyHKILDCVRCXXJSN-UHFFFAOYSA-N
XLogP5.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.76
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

[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
2-oxopropyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55426094
(4-benzamidophenyl) 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 26663350
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
2-chloroprop-2-enyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55476103
1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 40766094
thiophen-3-ylmethyl 2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 155594299
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46544769
N-ethyl-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 51229416
benzyl 2-[(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetate
CID 51238548
(2,3-difluorophenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 17469662
(3-chlorophenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659444

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 18271193) is (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is O=C(Oc1ccc(-c2ccccc2)cc1)c1csc(-c2ccsc2)n1.
What is the InChIKey of (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is HKILDCVRCXXJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2S2/c22-20(18-13-25-19(21-18)16-10-11-24-12-16)23-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-13H.
What are the key properties of (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
(4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 18271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).