methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C22H22N2O4S — CID 16848368

IUPACmethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H22N2O4S/c1-5-10-24-17-8-7-16(21(26)28-4)13-19(17)29-22(24)23-20(25)12-15-6-9-18(27-3)14(2)11-15/h5-9,11,13H,1,10,12H2,2-4H3/b23-22-
InChIKeySXIAWQCHERCIBE-FCQUAONHSA-N
MW410.50 g/mol
LogP3.66
Rot. Bonds6

About methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 16848368) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID16848368
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H22N2O4S/c1-5-10-24-17-8-7-16(21(26)28-4)13-19(17)29-22(24)23-20(25)12-15-6-9-18(27-3)14(2)11-15/h5-9,11,13H,1,10,12H2,2-4H3/b23-22-
InChIKeySXIAWQCHERCIBE-FCQUAONHSA-N
XLogP3.66
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848371
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 16848354
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
ethyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16848339
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848378
2-(3,4-dimethylphenyl)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944809
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848405
methyl 2-[2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848341
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 16848368) is methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)Cc2ccc(OC)c(C)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is SXIAWQCHERCIBE-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-5-10-24-17-8-7-16(21(26)28-4)13-19(17)29-22(24)23-20(25)12-15-6-9-18(27-3)14(2)11-15/h5-9,11,13H,1,10,12H2,2-4H3/b23-22-.
What are the key properties of methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).