(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

C20H19ClN2O3S — CID 40886645

IUPAC(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cccc(OC)c21
InChIInChI=1S/C20H19ClN2O3S/c1-25-13-12-23-19-16(26-2)8-5-9-17(19)27-20(23)22-18(24)11-10-14-6-3-4-7-15(14)21/h3-11H,12-13H2,1-2H3/b11-10+,22-20-
InChIKeyJKLMMOBTKVNXIT-IJUZOVILSA-N
MW402.90 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 40886645) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
PubChem CID40886645
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cccc(OC)c21
InChIInChI=1S/C20H19ClN2O3S/c1-25-13-12-23-19-16(26-2)8-5-9-17(19)27-20(23)22-18(24)11-10-14-6-3-4-7-15(14)21/h3-11H,12-13H2,1-2H3/b11-10+,22-20-
InChIKeyJKLMMOBTKVNXIT-IJUZOVILSA-N
XLogP4.15
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 4051535
methyl 2-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204880
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
2,6-dimethoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7153141
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40886412
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 7153193
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78453972
3-methoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7152892
methyl 2-[4,5-dichloro-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942098
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 40886645) is (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cccc(OC)c21.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The InChIKey is JKLMMOBTKVNXIT-IJUZOVILSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-25-13-12-23-19-16(26-2)8-5-9-17(19)27-20(23)22-18(24)11-10-14-6-3-4-7-15(14)21/h3-11H,12-13H2,1-2H3/b11-10+,22-20-.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 402.90 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 40886645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).