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

C18H16N2O3S2 — CID 3290941

IUPACethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H16N2O3S2/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-
InChIKeySDUJIFZCMITSOG-HNENSFHCSA-N
MW372.47 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (PubChem CID 3290941) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
PubChem CID3290941
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Nameethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H16N2O3S2/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-
InChIKeySDUJIFZCMITSOG-HNENSFHCSA-N
XLogP3.87
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.87
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-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160540
ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4113831
ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5076205
ethyl 2-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3650493
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (CID 3290941) is ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is SDUJIFZCMITSOG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-3-9-20-13-8-7-12(17(22)23-4-2)11-15(13)25-18(20)19-16(21)14-6-5-10-24-14/h3,5-8,10-11H,1,4,9H2,2H3/b19-18-.
What are the key properties of ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.87, 5 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-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3290941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).