[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

C14H12N2O4S2 — CID 121406099

IUPAC[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCOc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(C)(=O)=O
InChIInChI=1S/C14H12N2O4S2/c1-19-13-6-4-3-5-10(13)12(9-15)11-7-8-21-14(11)16-20-22(2,17)18/h3-8H,1-2H3/b12-11+,16-14-
InChIKeyFKLZPTTXNPKBIW-SCKUGUCZSA-N
MW336.39 g/mol
LogP2.52
Rot. Bonds4

About [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate

[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (PubChem CID 121406099) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
PubChem CID121406099
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC Name[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
SMILESCOc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(C)(=O)=O
InChIInChI=1S/C14H12N2O4S2/c1-19-13-6-4-3-5-10(13)12(9-15)11-7-8-21-14(11)16-20-22(2,17)18/h3-8H,1-2H3/b12-11+,16-14-
InChIKeyFKLZPTTXNPKBIW-SCKUGUCZSA-N
XLogP2.52
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 170234009
[[4-[cyano-(2-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594033
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
CID 144815491
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
N-methoxy-2-sulfamoylbenzenecarboximidoyl cyanide
CID 54015360
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594070
2-chloro-2-(2-methoxyphenyl)ethenone
CID 87462542
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate (CID 121406099) is [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is COc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(C)(=O)=O.
What is the InChIKey of [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
The InChIKey is FKLZPTTXNPKBIW-SCKUGUCZSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-19-13-6-4-3-5-10(13)12(9-15)11-7-8-21-14(11)16-20-22(2,17)18/h3-8H,1-2H3/b12-11+,16-14-.
What are the key properties of [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate?
[(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate has a molecular weight of 336.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3Z)-3-[cyano-(2-methoxyphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate is sourced from PubChem (CID 121406099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).