2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

C15H17N5O2S2 — CID 18817588

IUPAC2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1C(=O)/C(=C\c2nc(C#N)c(N3CCN(C)CC3)o2)SC1=S
InChIInChI=1S/C15H17N5O2S2/c1-3-20-13(21)11(24-15(20)23)8-12-17-10(9-16)14(22-12)19-6-4-18(2)5-7-19/h8H,3-7H2,1-2H3/b11-8+
InChIKeyLSVCIGVHVMAIIF-DHZHZOJOSA-N
MW363.47 g/mol
LogP1.52
Rot. Bonds3

About 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 18817588) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID18817588
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1C(=O)/C(=C\c2nc(C#N)c(N3CCN(C)CC3)o2)SC1=S
InChIInChI=1S/C15H17N5O2S2/c1-3-20-13(21)11(24-15(20)23)8-12-17-10(9-16)14(22-12)19-6-4-18(2)5-7-19/h8H,3-7H2,1-2H3/b11-8+
InChIKeyLSVCIGVHVMAIIF-DHZHZOJOSA-N
XLogP1.52
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 2024841
5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile
CID 18817768
5-(2,6-dimethylmorpholin-4-yl)-2-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile
CID 6372165
3-ethyl-5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753813
acetic acid;bis(5-(4-benzylpiperidin-1-yl)-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,3-oxazole-4-carbonitrile)
CID 163330596
4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 5265571
5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5216356
1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317548
1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6317547
5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265532
5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3783698
3-ethyl-5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340304

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 18817588) is 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCN(C)CC3)o2)SC1=S.
What is the InChIKey of 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is LSVCIGVHVMAIIF-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-3-20-13(21)11(24-15(20)23)8-12-17-10(9-16)14(22-12)19-6-4-18(2)5-7-19/h8H,3-7H2,1-2H3/b11-8+.
What are the key properties of 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).