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

C14H14N4O3S2 — CID 2024841

IUPAC2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
SMILESCCN1C(=O)/C(=C/c2nc(C#N)c(N3CCOCC3)o2)SC1=S
InChIInChI=1S/C14H14N4O3S2/c1-2-18-12(19)10(23-14(18)22)7-11-16-9(8-15)13(21-11)17-3-5-20-6-4-17/h7H,2-6H2,1H3/b10-7-
InChIKeyDMFLFLOWHDKXEQ-YFHOEESVSA-N
MW350.43 g/mol
LogP1.60
Rot. Bonds3

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

2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile (PubChem CID 2024841) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
PubChem CID2024841
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC Name2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
SMILESCCN1C(=O)/C(=C/c2nc(C#N)c(N3CCOCC3)o2)SC1=S
InChIInChI=1S/C14H14N4O3S2/c1-2-18-12(19)10(23-14(18)22)7-11-16-9(8-15)13(21-11)17-3-5-20-6-4-17/h7H,2-6H2,1H3/b10-7-
InChIKeyDMFLFLOWHDKXEQ-YFHOEESVSA-N
XLogP1.60
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.60
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-[(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
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
1-ethyl-5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3359949
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-[[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
3-ethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786520
3-ethyl-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419358
5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 5264127
1-butyl-4-methyl-6-morpholin-4-yl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266251
1-ethyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3361523

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 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) is 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile is CCN1C(=O)/C(=C/c2nc(C#N)c(N3CCOCC3)o2)SC1=S.
What is the InChIKey of 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is DMFLFLOWHDKXEQ-YFHOEESVSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-2-18-12(19)10(23-14(18)22)7-11-16-9(8-15)13(21-11)17-3-5-20-6-4-17/h7H,2-6H2,1H3/b10-7-.
What are the key properties of 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile?
2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 2024841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).