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

C24H16FN3O4S3 — CID 19117857

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C24H16FN3O4S3/c1-13-17(10-26)21(30)27(11-14-4-6-15(25)7-5-14)23(32)20(13)18(29)12-28-22(31)19(35-24(28)33)9-16-3-2-8-34-16/h2-9,32H,11-12H2,1H3/b19-9-
InChIKeyTXESWWKLWCHESH-OCKHKDLRSA-N
MW525.61 g/mol
LogP4.07
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (PubChem CID 19117857) has the molecular formula C24H16FN3O4S3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
PubChem CID19117857
Molecular FormulaC24H16FN3O4S3
Molecular Weight525.61 g/mol
Exact Mass525.03
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C24H16FN3O4S3/c1-13-17(10-26)21(30)27(11-14-4-6-15(25)7-5-14)23(32)20(13)18(29)12-28-22(31)19(35-24(28)33)9-16-3-2-8-34-16/h2-9,32H,11-12H2,1H3/b19-9-
InChIKeyTXESWWKLWCHESH-OCKHKDLRSA-N
XLogP4.07
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.07
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-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile (CID 19117857) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is Cc1c(C(=O)CN2C(=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-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?
The InChIKey is TXESWWKLWCHESH-OCKHKDLRSA-N. The full InChI is InChI=1S/C24H16FN3O4S3/c1-13-17(10-26)21(30)27(11-14-4-6-15(25)7-5-14)23(32)20(13)18(29)12-28-22(31)19(35-24(28)33)9-16-3-2-8-34-16/h2-9,32H,11-12H2,1H3/b19-9-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile has a molecular weight of 525.61 g/mol, XLogP of 4.07, 6 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-[2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).