1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile

C37H50FN5O2S2 — CID 23430695

IUPAC1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(c3ccccc3F)CC2)SC1=S
InChIInChI=1S/C37H50FN5O2S2/c1-4-6-8-9-10-11-12-13-14-17-21-43-36(45)33(47-37(43)46)26-29-28(3)30(27-39)35(44)42(20-7-5-2)34(29)41-24-22-40(23-25-41)32-19-16-15-18-31(32)38/h15-16,18-19,26H,4-14,17,20-25H2,1-3H3/b33-26+
InChIKeyAYOLWNOLTARQEB-MHTZHOPKSA-N
MW679.97 g/mol
LogP8.42
Rot. Bonds17

About 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile

1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23430695) has the molecular formula C37H50FN5O2S2 and a molecular weight of 679.97 g/mol. Its IUPAC name is 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID23430695
Molecular FormulaC37H50FN5O2S2
Molecular Weight679.97 g/mol
Exact Mass679.34
IUPAC Name1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCCCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(c3ccccc3F)CC2)SC1=S
InChIInChI=1S/C37H50FN5O2S2/c1-4-6-8-9-10-11-12-13-14-17-21-43-36(45)33(47-37(43)46)26-29-28(3)30(27-39)35(44)42(20-7-5-2)34(29)41-24-22-40(23-25-41)32-19-16-15-18-31(32)38/h15-16,18-19,26H,4-14,17,20-25H2,1-3H3/b33-26+
InChIKeyAYOLWNOLTARQEB-MHTZHOPKSA-N
XLogP8.42
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.97
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(5Z)-5-[[5-cyano-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6317066
1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318042
5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5266054
6-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 3350024
6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 6317051
1-butyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430388
1-butyl-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266535
5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 5267025
6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6317650
1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6317391
5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
CID 6317033
3-[5-[[5-cyano-1-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5265159

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23430695) is 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(c3ccccc3F)CC2)SC1=S.
What is the InChIKey of 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is AYOLWNOLTARQEB-MHTZHOPKSA-N. The full InChI is InChI=1S/C37H50FN5O2S2/c1-4-6-8-9-10-11-12-13-14-17-21-43-36(45)33(47-37(43)46)26-29-28(3)30(27-39)35(44)42(20-7-5-2)34(29)41-24-22-40(23-25-41)32-19-16-15-18-31(32)38/h15-16,18-19,26H,4-14,17,20-25H2,1-3H3/b33-26+.
What are the key properties of 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile?
1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 679.97 g/mol, XLogP of 8.42, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).