ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C22H22N2O3S2 — CID 5076205

IUPACethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H22N2O3S2/c1-3-13-24-18-11-10-16(21(26)27-4-2)15-19(18)29-22(24)23-20(25)12-14-28-17-8-6-5-7-9-17/h3,5-11,15H,1,4,12-14H2,2H3/b23-22-
InChIKeyIXTJETYIXJCORW-FCQUAONHSA-N
MW426.56 g/mol
LogP4.68
Rot. Bonds8

About ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 5076205) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID5076205
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H22N2O3S2/c1-3-13-24-18-11-10-16(21(26)27-4-2)15-19(18)29-22(24)23-20(25)12-14-28-17-8-6-5-7-9-17/h3,5-11,15H,1,4,12-14H2,2H3/b23-22-
InChIKeyIXTJETYIXJCORW-FCQUAONHSA-N
XLogP4.68
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40694778
ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160540
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3290941
ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4113831
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
ethyl 2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5095144
ethyl 2-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3602896
ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3650493
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 5076205) is ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is IXTJETYIXJCORW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-3-13-24-18-11-10-16(21(26)27-4-2)15-19(18)29-22(24)23-20(25)12-14-28-17-8-6-5-7-9-17/h3,5-11,15H,1,4,12-14H2,2H3/b23-22-.
What are the key properties of ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5076205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).