ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C18H15ClN2O3S2 — CID 4113831

IUPACethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H15ClN2O3S2/c1-3-9-21-12-6-5-11(17(23)24-4-2)10-14(12)26-18(21)20-16(22)13-7-8-15(19)25-13/h3,5-8,10H,1,4,9H2,2H3/b20-18-
InChIKeyZCTHSKDDACDYJM-ZZEZOPTASA-N
MW406.92 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4113831) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID4113831
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Nameethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C18H15ClN2O3S2/c1-3-9-21-12-6-5-11(17(23)24-4-2)10-14(12)26-18(21)20-16(22)13-7-8-15(19)25-13/h3,5-8,10H,1,4,9H2,2H3/b20-18-
InChIKeyZCTHSKDDACDYJM-ZZEZOPTASA-N
XLogP4.52
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.52
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 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
ethyl 3-prop-2-enyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3290941
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-[4-(azepan-1-ylsulfonyl)benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4995042
ethyl 3-prop-2-enyl-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160540
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
ethyl 2-(3,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4517177
ethyl 2-(3-phenylsulfanylpropanoylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5076205
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3648697
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4113831) is ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZCTHSKDDACDYJM-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-3-9-21-12-6-5-11(17(23)24-4-2)10-14(12)26-18(21)20-16(22)13-7-8-15(19)25-13/h3,5-8,10H,1,4,9H2,2H3/b20-18-.
What are the key properties of ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 406.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chlorothiophene-2-carbonyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4113831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).