1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile

C25H18FN3O4S3 — CID 19117858

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C25H18FN3O4S3/c1-14-18(12-27)22(31)29(13-15-4-6-16(26)7-5-15)24(33)21(14)19(30)8-9-28-23(32)20(36-25(28)34)11-17-3-2-10-35-17/h2-7,10-11,33H,8-9,13H2,1H3/b20-11-
InChIKeyFNRSTFHLBYIBJX-JAIQZWGSSA-N
MW539.64 g/mol
LogP4.46
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile (PubChem CID 19117858) has the molecular formula C25H18FN3O4S3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile
PubChem CID19117858
Molecular FormulaC25H18FN3O4S3
Molecular Weight539.64 g/mol
Exact Mass539.04
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C25H18FN3O4S3/c1-14-18(12-27)22(31)29(13-15-4-6-16(26)7-5-15)24(33)21(14)19(30)8-9-28-23(32)20(36-25(28)34)11-17-3-2-10-35-17/h2-7,10-11,33H,8-9,13H2,1H3/b20-11-
InChIKeyFNRSTFHLBYIBJX-JAIQZWGSSA-N
XLogP4.46
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile (CID 19117858) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile is Cc1c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile?
The InChIKey is FNRSTFHLBYIBJX-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H18FN3O4S3/c1-14-18(12-27)22(31)29(13-15-4-6-16(26)7-5-15)24(33)21(14)19(30)8-9-28-23(32)20(36-25(28)34)11-17-3-2-10-35-17/h2-7,10-11,33H,8-9,13H2,1H3/b20-11-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile has a molecular weight of 539.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19117858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).