ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

C18H15ClN2O3S2 — CID 78706665

IUPACethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C18H15ClN2O3S2/c1-2-24-16(23)11-21-17-13(19)6-3-7-14(17)26-18(21)20-15(22)9-8-12-5-4-10-25-12/h3-10H,2,11H2,1H3/b9-8?,20-18-
InChIKeyWBFXUOKBXUKNQH-HPFXGEAESA-N
MW406.92 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 78706665) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID78706665
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC Nameethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(Cl)c21
InChIInChI=1S/C18H15ClN2O3S2/c1-2-24-16(23)11-21-17-13(19)6-3-7-14(17)26-18(21)20-15(22)9-8-12-5-4-10-25-12/h3-10H,2,11H2,1H3/b9-8?,20-18-
InChIKeyWBFXUOKBXUKNQH-HPFXGEAESA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[4-chloro-2-(naphthalene-1-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204310
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate (CID 78706665) is ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccs2)sc2cccc(Cl)c21.
What is the InChIKey of ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WBFXUOKBXUKNQH-HPFXGEAESA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c1-2-24-16(23)11-21-17-13(19)6-3-7-14(17)26-18(21)20-15(22)9-8-12-5-4-10-25-12/h3-10H,2,11H2,1H3/b9-8?,20-18-.
What are the key properties of ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 406.92 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 78706665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).