methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate

C18H12N2O3S — CID 135500630

IUPACmethyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate
SMILESCOC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,21H,1H3/b16-13-
InChIKeyIAEGTNNTKBESKY-SSZFMOIBSA-N
MW336.37 g/mol
LogP4.03
Rot. Bonds3

About methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate

methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate (PubChem CID 135500630) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate
PubChem CID135500630
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Namemethyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate
SMILESCOC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,21H,1H3/b16-13-
InChIKeyIAEGTNNTKBESKY-SSZFMOIBSA-N
XLogP4.03
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate (CID 135500630) is methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate is COC(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate?
The InChIKey is IAEGTNNTKBESKY-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H12N2O3S/c1-23-18(22)12-8-6-11(7-9-12)16(21)13(10-19)17-20-14-4-2-3-5-15(14)24-17/h2-9,21H,1H3/b16-13-.
What are the key properties of methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate?
methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate has a molecular weight of 336.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]benzoate is sourced from PubChem (CID 135500630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).