2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C19H13ClFN3O3S2 — CID 4733752

IUPAC2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2c(F)cccc2Cl)s1
InChIInChI=1S/C19H13ClFN3O3S2/c1-8-17(29-9(2)23-8)15(25)13-14(12-10(20)4-3-5-11(12)21)24(18(27)16(13)26)19-22-6-7-28-19/h3-7,14,26H,1-2H3
InChIKeyLFMKZFSULBCXJI-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.79
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4733752) has the molecular formula C19H13ClFN3O3S2 and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4733752
Molecular FormulaC19H13ClFN3O3S2
Molecular Weight449.92 g/mol
Exact Mass449.01
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESCc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2c(F)cccc2Cl)s1
InChIInChI=1S/C19H13ClFN3O3S2/c1-8-17(29-9(2)23-8)15(25)13-14(12-10(20)4-3-5-11(12)21)24(18(27)16(13)26)19-22-6-7-28-19/h3-7,14,26H,1-2H3
InChIKeyLFMKZFSULBCXJI-UHFFFAOYSA-N
XLogP4.79
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 4733752) is 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)C2c2c(F)cccc2Cl)s1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is LFMKZFSULBCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S2/c1-8-17(29-9(2)23-8)15(25)13-14(12-10(20)4-3-5-11(12)21)24(18(27)16(13)26)19-22-6-7-28-19/h3-7,14,26H,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 449.92 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4733752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).