5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

C16H12N4OS2 — CID 135508996

IUPAC5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(N/N=C/c2c(O)ccc3ccccc23)c1C#N
InChIInChI=1S/C16H12N4OS2/c1-22-16-12(8-17)15(23-20-16)19-18-9-13-11-5-3-2-4-10(11)6-7-14(13)21/h2-7,9,19,21H,1H3/b18-9+
InChIKeyXWBDZCNUZBRQLI-GIJQJNRQSA-N
MW340.43 g/mol
LogP4.04
Rot. Bonds4

About 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 135508996) has the molecular formula C16H12N4OS2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID135508996
Molecular FormulaC16H12N4OS2
Molecular Weight340.43 g/mol
Exact Mass340.05
IUPAC Name5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCSc1nsc(N/N=C/c2c(O)ccc3ccccc23)c1C#N
InChIInChI=1S/C16H12N4OS2/c1-22-16-12(8-17)15(23-20-16)19-18-9-13-11-5-3-2-4-10(11)6-7-14(13)21/h2-7,9,19,21H,1H3/b18-9+
InChIKeyXWBDZCNUZBRQLI-GIJQJNRQSA-N
XLogP4.04
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 3264056
4-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-5-nitrobenzene-1,2-dicarbonitrile
CID 135567716
1-[[(2,4-difluorophenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 3286137
1-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]naphthalen-2-ol
CID 136913864
1-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135532991
1-[(3,4-dihydro-2H-pyrrol-5-ylhydrazinylidene)methyl]naphthalen-2-ol
CID 2322941
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
1-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 3502154
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 135508996) is 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is CSc1nsc(N/N=C/c2c(O)ccc3ccccc23)c1C#N.
What is the InChIKey of 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is XWBDZCNUZBRQLI-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12N4OS2/c1-22-16-12(8-17)15(23-20-16)19-18-9-13-11-5-3-2-4-10(11)6-7-14(13)21/h2-7,9,19,21H,1H3/b18-9+.
What are the key properties of 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 135508996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).