[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

C20H16N2O3S2 — CID 76752184

IUPAC[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(=C1C=CC(=NOS(=O)(=O)c2ccc(C)cc2)S1)c1ccccc1C
InChIInChI=1S/C20H16N2O3S2/c1-14-8-10-16(11-9-14)27(23,24)25-22-19-13-12-18(26-19)20(21-3)17-7-5-4-6-15(17)2/h4-13H,1-2H3
InChIKeyNDAHATGPVCUSBR-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.91
Rot. Bonds4

About [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 76752184) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID76752184
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(=C1C=CC(=NOS(=O)(=O)c2ccc(C)cc2)S1)c1ccccc1C
InChIInChI=1S/C20H16N2O3S2/c1-14-8-10-16(11-9-14)27(23,24)25-22-19-13-12-18(26-19)20(21-3)17-7-5-4-6-15(17)2/h4-13H,1-2H3
InChIKeyNDAHATGPVCUSBR-UHFFFAOYSA-N
XLogP4.91
TPSA60.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
(NE)-4-methyl-N-[1-(2-methylphenyl)ethylidene]benzenesulfonamide
CID 155906264
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413

Frequently Asked Questions

What is the IUPAC name of [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (CID 76752184) is [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is [C-]#[N+]C(=C1C=CC(=NOS(=O)(=O)c2ccc(C)cc2)S1)c1ccccc1C.
What is the InChIKey of [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is NDAHATGPVCUSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-14-8-10-16(11-9-14)27(23,24)25-22-19-13-12-18(26-19)20(21-3)17-7-5-4-6-15(17)2/h4-13H,1-2H3.
What are the key properties of [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 396.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 76752184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).