1-ethyl-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

C20H17N3O4S3 — CID 19115182

IUPAC1-ethyl-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
SMILESCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C20H17N3O4S3/c1-3-22-17(25)13(10-21)11(2)16(19(22)27)14(24)6-7-23-18(26)15(30-20(23)28)9-12-5-4-8-29-12/h4-5,8-9,27H,3,6-7H2,1-2H3/b15-9-
InChIKeyDUCBGTCJRSMRDN-DHDCSXOGSA-N
MW459.57 g/mol
LogP3.29
Rot. Bonds6

About 1-ethyl-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-ethyl-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 19115182) has the molecular formula C20H17N3O4S3 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-ethyl-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-ethyl-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 CID19115182
Molecular FormulaC20H17N3O4S3
Molecular Weight459.57 g/mol
Exact Mass459.04
IUPAC Name1-ethyl-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
SMILESCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O
InChIInChI=1S/C20H17N3O4S3/c1-3-22-17(25)13(10-21)11(2)16(19(22)27)14(24)6-7-23-18(26)15(30-20(23)28)9-12-5-4-8-29-12/h4-5,8-9,27H,3,6-7H2,1-2H3/b15-9-
InChIKeyDUCBGTCJRSMRDN-DHDCSXOGSA-N
XLogP3.29
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.29
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-ethyl-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-ethyl-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 19115182) is 1-ethyl-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-ethyl-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-ethyl-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 CCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O.
What is the InChIKey of 1-ethyl-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 DUCBGTCJRSMRDN-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H17N3O4S3/c1-3-22-17(25)13(10-21)11(2)16(19(22)27)14(24)6-7-23-18(26)15(30-20(23)28)9-12-5-4-8-29-12/h4-5,8-9,27H,3,6-7H2,1-2H3/b15-9-.
What are the key properties of 1-ethyl-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-ethyl-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 459.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-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 19115182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).