[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate

C16H11N3O3S2 — CID 171096224

IUPAC[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C#N)c2cccc3ncsc23)cc1
InChIInChI=1S/C16H11N3O3S2/c1-11-5-7-12(8-6-11)24(20,21)22-19-15(9-17)13-3-2-4-14-16(13)23-10-18-14/h2-8,10H,1H3/b19-15-
InChIKeyFJTOIROKQMYUOS-CYVLTUHYSA-N
MW357.42 g/mol
LogP3.24
Rot. Bonds4

About [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate

[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 171096224) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
PubChem CID171096224
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC Name[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/C#N)c2cccc3ncsc23)cc1
InChIInChI=1S/C16H11N3O3S2/c1-11-5-7-12(8-6-11)24(20,21)22-19-15(9-17)13-3-2-4-14-16(13)23-10-18-14/h2-8,10H,1H3/b19-15-
InChIKeyFJTOIROKQMYUOS-CYVLTUHYSA-N
XLogP3.24
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 122595637
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 174559112
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
CID 171145423
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918

Frequently Asked Questions

What is the IUPAC name of [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate (CID 171096224) is [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(/C#N)c2cccc3ncsc23)cc1.
What is the InChIKey of [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is FJTOIROKQMYUOS-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c1-11-5-7-12(8-6-11)24(20,21)22-19-15(9-17)13-3-2-4-14-16(13)23-10-18-14/h2-8,10H,1H3/b19-15-.
What are the key properties of [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate?
[(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 357.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1,3-benzothiazol-7-yl(cyano)methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 171096224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).