methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C19H14N2O3S — CID 3439932

IUPACmethyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H14N2O3S/c1-3-11-21-15-10-9-14(18(23)24-2)12-16(15)25-19(21)20-17(22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3/b20-19-
InChIKeySHTWJTJGBNPCNY-VXPUYCOJSA-N
MW350.40 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3439932) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID3439932
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Namemethyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C19H14N2O3S/c1-3-11-21-15-10-9-14(18(23)24-2)12-16(15)25-19(21)20-17(22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3/b20-19-
InChIKeySHTWJTJGBNPCNY-VXPUYCOJSA-N
XLogP2.86
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3439932) is methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is SHTWJTJGBNPCNY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-3-11-21-15-10-9-14(18(23)24-2)12-16(15)25-19(21)20-17(22)13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3/b20-19-.
What are the key properties of methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoylimino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3439932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).