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

C14H12N2O3S2 — CID 22184215

IUPAC[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=C/C(=N/OS(C)(=O)=O)S1
InChIInChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)12(9-15)13-7-8-14(20-13)16-19-21(2,17)18/h3-8H,1-2H3/b13-12+,16-14-
InChIKeyQGJFAQNEJNPWEH-LIACPWMRSA-N
MW320.40 g/mol
LogP2.82
Rot. Bonds3

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

[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 22184215) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID22184215
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=C/C(=N/OS(C)(=O)=O)S1
InChIInChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)12(9-15)13-7-8-14(20-13)16-19-21(2,17)18/h3-8H,1-2H3/b13-12+,16-14-
InChIKeyQGJFAQNEJNPWEH-LIACPWMRSA-N
XLogP2.82
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
CID 87655437
[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
[(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
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 54415519
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 173271404
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 22184215) is [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is Cc1ccccc1/C(C#N)=C1\C=C/C(=N/OS(C)(=O)=O)S1.
What is the InChIKey of [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is QGJFAQNEJNPWEH-LIACPWMRSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-10-5-3-4-6-11(10)12(9-15)13-7-8-14(20-13)16-19-21(2,17)18/h3-8H,1-2H3/b13-12+,16-14-.
What are the key properties of [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 320.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 22184215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).