N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C17H14Cl2N2O2S2 — CID 78704990

IUPACN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H14Cl2N2O2S2/c1-23-9-8-21-16-13(6-5-12(18)15(16)19)25-17(21)20-14(22)7-4-11-3-2-10-24-11/h2-7,10H,8-9H2,1H3/b7-4?,20-17-
InChIKeyMDMVYRJRHPBMTJ-XFLYMOMTSA-N
MW413.35 g/mol
LogP4.86
Rot. Bonds5

About N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 78704990) has the molecular formula C17H14Cl2N2O2S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID78704990
Molecular FormulaC17H14Cl2N2O2S2
Molecular Weight413.35 g/mol
Exact Mass411.99
IUPAC NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H14Cl2N2O2S2/c1-23-9-8-21-16-13(6-5-12(18)15(16)19)25-17(21)20-14(22)7-4-11-3-2-10-24-11/h2-7,10H,8-9H2,1H3/b7-4?,20-17-
InChIKeyMDMVYRJRHPBMTJ-XFLYMOMTSA-N
XLogP4.86
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4258451
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
(E)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 16851050
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 40886341
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
methyl 2-[4,5-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942098
ethyl 2-[4-chloro-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 78706665
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7141537
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 78704990) is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is COCCn1/c(=N/C(=O)C=Cc2cccs2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MDMVYRJRHPBMTJ-XFLYMOMTSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S2/c1-23-9-8-21-16-13(6-5-12(18)15(16)19)25-17(21)20-14(22)7-4-11-3-2-10-24-11/h2-7,10H,8-9H2,1H3/b7-4?,20-17-.
What are the key properties of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 413.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 78704990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).