1-butyl-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

C22H21N3O4S3 — CID 19115449

IUPAC1-butyl-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
SMILESCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C22H21N3O4S3/c1-3-4-8-24-19(27)15(12-23)13(2)18(21(24)29)16(26)7-9-25-20(28)17(32-22(25)30)11-14-6-5-10-31-14/h5-6,10-11,29H,3-4,7-9H2,1-2H3/b17-11-
InChIKeySURDTHULKXDQDX-BOPFTXTBSA-N
MW487.63 g/mol
LogP4.07
Rot. Bonds8

About 1-butyl-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-butyl-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 19115449) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-butyl-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-butyl-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 CID19115449
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC Name1-butyl-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
SMILESCCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C22H21N3O4S3/c1-3-4-8-24-19(27)15(12-23)13(2)18(21(24)29)16(26)7-9-25-20(28)17(32-22(25)30)11-14-6-5-10-31-14/h5-6,10-11,29H,3-4,7-9H2,1-2H3/b17-11-
InChIKeySURDTHULKXDQDX-BOPFTXTBSA-N
XLogP4.07
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
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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Related Compounds

(2Z)-3-oxo-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 2467940
2-[(5Z)-3-octyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 168306725
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
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
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoyl]pyridine-3-carbonitrile
CID 19117859
(2Z)-2-cyano-N-cyclohexyl-2-[(5E)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 2098818
3-Oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
CID 3432236
N-(5-cyano-2,4-dimethyl-6-oxocyclohexa-2,4-dien-1-yl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 57863602
(5E)-5-[[5-[5-[(E)-(5-cyano-1-ethyl-6-hydroxy-4-methylidene-2-oxo-3-pyridinylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-ethyl-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
CID 123189466
(5Z)-1-ethyl-2-hydroxy-4-methylidene-5-[(5-methylthiophen-2-yl)methylidene]-6-oxopyridine-3-carbonitrile
CID 123751311
(2Z)-2-cyano-N-cyclohexyl-2-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 2098817
(2E)-2-cyano-N-cyclohexyl-2-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 2098819

Frequently Asked Questions

What is the IUPAC name of 1-butyl-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-butyl-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 19115449) is 1-butyl-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-butyl-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-butyl-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 CCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-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 SURDTHULKXDQDX-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c1-3-4-8-24-19(27)15(12-23)13(2)18(21(24)29)16(26)7-9-25-20(28)17(32-22(25)30)11-14-6-5-10-31-14/h5-6,10-11,29H,3-4,7-9H2,1-2H3/b17-11-.
What are the key properties of 1-butyl-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-butyl-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 487.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-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 19115449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).