(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

C19H18N4O3S2 — CID 135444327

IUPAC(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESCOCCCn1c(O)c(/C=C2\N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S
InChIInChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,24H,3,8-9H2,1-2H3/b16-10+,21-17-
InChIKeyGXOQKLORUNRVEQ-CGJQJJPJSA-N
MW414.51 g/mol
LogP4.35
Rot. Bonds6

About (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (PubChem CID 135444327) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
PubChem CID135444327
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESCOCCCn1c(O)c(/C=C2\N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S
InChIInChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,24H,3,8-9H2,1-2H3/b16-10+,21-17-
InChIKeyGXOQKLORUNRVEQ-CGJQJJPJSA-N
XLogP4.35
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The IUPAC name of (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (CID 135444327) is (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The canonical SMILES for (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is COCCCn1c(O)c(/C=C2\N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S.
What is the InChIKey of (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The InChIKey is GXOQKLORUNRVEQ-CGJQJJPJSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,24H,3,8-9H2,1-2H3/b16-10+,21-17-.
What are the key properties of (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135444327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).