(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate

C19H11Cl2NO2S2 — CID 2454859

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H11Cl2NO2S2/c20-12-6-7-14-15(8-12)26-17(16(14)21)19(23)24-9-13-10-25-18(22-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyMBJWUDMINHJIJA-UHFFFAOYSA-N
MW420.34 g/mol
LogP6.69
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2454859) has the molecular formula C19H11Cl2NO2S2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2454859
Molecular FormulaC19H11Cl2NO2S2
Molecular Weight420.34 g/mol
Exact Mass418.96
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C19H11Cl2NO2S2/c20-12-6-7-14-15(8-12)26-17(16(14)21)19(23)24-9-13-10-25-18(22-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyMBJWUDMINHJIJA-UHFFFAOYSA-N
XLogP6.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
3,6-dichloro-N-phenylmethoxy-1-benzothiophene-2-carboxamide
CID 16639718
(2-phenyl-1,3-thiazol-4-yl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 2482716
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664153
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23938359
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 8761668
(2-phenyl-1,3-thiazol-4-yl)methyl 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039325
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 8523886

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2454859) is (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate is O=C(OCc1csc(-c2ccccc2)n1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is MBJWUDMINHJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2NO2S2/c20-12-6-7-14-15(8-12)26-17(16(14)21)19(23)24-9-13-10-25-18(22-13)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).