methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C23H22N2O3S — CID 41362702

IUPACmethyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H22N2O3S/c1-5-12-25-19-11-10-18(22(27)28-4)14-20(19)29-23(25)24-21(26)13-16-6-8-17(9-7-16)15(2)3/h1,6-11,14-15H,12-13H2,2-4H3/b24-23-
InChIKeyYQJFELZZMXWTRS-VHXPQNKSSA-N
MW406.51 g/mol
LogP3.92
Rot. Bonds5

About methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 41362702) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID41362702
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Namemethyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H22N2O3S/c1-5-12-25-19-11-10-18(22(27)28-4)14-20(19)29-23(25)24-21(26)13-16-6-8-17(9-7-16)15(2)3/h1,6-11,14-15H,12-13H2,2-4H3/b24-23-
InChIKeyYQJFELZZMXWTRS-VHXPQNKSSA-N
XLogP3.92
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 16838252
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 41362748
methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362871
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
ethyl 2-[2-(4-methoxyphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700313
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 42525054
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 41362702) is methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is YQJFELZZMXWTRS-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-5-12-25-19-11-10-18(22(27)28-4)14-20(19)29-23(25)24-21(26)13-16-6-8-17(9-7-16)15(2)3/h1,6-11,14-15H,12-13H2,2-4H3/b24-23-.
What are the key properties of methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).