5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

C13H12N4O2S2 — CID 3264056

IUPAC5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(C=NNc2snc(SC)c2C#N)ccc1O
InChIInChI=1S/C13H12N4O2S2/c1-19-11-5-8(3-4-10(11)18)7-15-16-12-9(6-14)13(20-2)17-21-12/h3-5,7,16,18H,1-2H3
InChIKeyLKDQGZNNTKLSOR-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.90
Rot. Bonds5

About 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (PubChem CID 3264056) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
PubChem CID3264056
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
SMILESCOc1cc(C=NNc2snc(SC)c2C#N)ccc1O
InChIInChI=1S/C13H12N4O2S2/c1-19-11-5-8(3-4-10(11)18)7-15-16-12-9(6-14)13(20-2)17-21-12/h3-5,7,16,18H,1-2H3
InChIKeyLKDQGZNNTKLSOR-UHFFFAOYSA-N
XLogP2.90
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 135508996
2-methoxy-4-[(1,3-thiazol-2-ylhydrazinylidene)methyl]phenol
CID 2789383
2-methoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3709889
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
CID 163408586
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 3726501
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
6-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-2-one
CID 3578416
6-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-2-one
CID 136914122
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile (CID 3264056) is 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is COc1cc(C=NNc2snc(SC)c2C#N)ccc1O.
What is the InChIKey of 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
The InChIKey is LKDQGZNNTKLSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-19-11-5-8(3-4-10(11)18)7-15-16-12-9(6-14)13(20-2)17-21-12/h3-5,7,16,18H,1-2H3.
What are the key properties of 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile?
5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 3264056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).