[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate

C21H16N2O2S — CID 175391148

IUPAC[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C21H16N2O2S/c1-14-7-3-5-9-16(14)18(13-22)19-11-12-20(26-19)23-25-21(24)17-10-6-4-8-15(17)2/h3-12H,1-2H3
InChIKeyCGWPNXWMYJECDB-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.01
Rot. Bonds3

About [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate (PubChem CID 175391148) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate.

Molecular Properties

Compound Name[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
PubChem CID175391148
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C21H16N2O2S/c1-14-7-3-5-9-16(14)18(13-22)19-11-12-20(26-19)23-25-21(24)17-10-6-4-8-15(17)2/h3-12H,1-2H3
InChIKeyCGWPNXWMYJECDB-UHFFFAOYSA-N
XLogP5.01
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
CID 87655437
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22608960
nitroso 2-methylbenzoate
CID 175187431
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444

Frequently Asked Questions

What is the IUPAC name of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate?
The IUPAC name of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate (CID 175391148) is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate.
What is the SMILES notation for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate?
The canonical SMILES for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=C1C=CC(=C(C#N)c2ccccc2C)S1.
What is the InChIKey of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate?
The InChIKey is CGWPNXWMYJECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-14-7-3-5-9-16(14)18(13-22)19-11-12-20(26-19)23-25-21(24)17-10-6-4-8-15(17)2/h3-12H,1-2H3.
What are the key properties of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate?
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate has a molecular weight of 360.44 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate is sourced from PubChem (CID 175391148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).