methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C20H16N2O3S — CID 4997987

IUPACmethyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H16N2O3S/c1-3-11-22-16-10-9-15(19(24)25-2)13-17(16)26-20(22)21-18(23)12-14-7-5-4-6-8-14/h1,4-10,13H,11-12H2,2H3/b21-20-
InChIKeyLEUXLNIVRDPFPB-MRCUWXFGSA-N
MW364.43 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4997987) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID4997987
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Namemethyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H16N2O3S/c1-3-11-22-16-10-9-15(19(24)25-2)13-17(16)26-20(22)21-18(23)12-14-7-5-4-6-8-14/h1,4-10,13H,11-12H2,2H3/b21-20-
InChIKeyLEUXLNIVRDPFPB-MRCUWXFGSA-N
XLogP2.79
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.79
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-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 4997987) is methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is LEUXLNIVRDPFPB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-3-11-22-16-10-9-15(19(24)25-2)13-17(16)26-20(22)21-18(23)12-14-7-5-4-6-8-14/h1,4-10,13H,11-12H2,2H3/b21-20-.
What are the key properties of methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4997987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).