ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate

C19H18N2O3S2 — CID 41160540

IUPACethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C19H18N2O3S2/c1-3-9-21-15-8-7-13(18(23)24-4-2)11-16(15)26-19(21)20-17(22)12-14-6-5-10-25-14/h3,5-8,10-11H,1,4,9,12H2,2H3/b20-19-
InChIKeyDZFOECWYVRXBIZ-VXPUYCOJSA-N
MW386.50 g/mol
LogP3.80
Rot. Bonds6

About ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 41160540) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID41160540
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Nameethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C19H18N2O3S2/c1-3-9-21-15-8-7-13(18(23)24-4-2)11-16(15)26-19(21)20-17(22)12-14-6-5-10-25-14/h3,5-8,10-11H,1,4,9,12H2,2H3/b20-19-
InChIKeyDZFOECWYVRXBIZ-VXPUYCOJSA-N
XLogP3.80
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.80
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-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3290941
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5076205
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
ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4063997
methyl 2-pentanoylimino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4216620
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
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
methyl 2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 16848368
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate (CID 41160540) is ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)Cc2cccs2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is DZFOECWYVRXBIZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-3-9-21-15-8-7-13(18(23)24-4-2)11-16(15)26-19(21)20-17(22)12-14-6-5-10-25-14/h3,5-8,10-11H,1,4,9,12H2,2H3/b20-19-.
What are the key properties of ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41160540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).