(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

C19H16Cl2N2O2S — CID 40886412

IUPAC(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O2S/c1-25-10-9-23-18-15(21)11-14(20)12-16(18)26-19(23)22-17(24)8-7-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/b8-7+,22-19-
InChIKeyMDRVLQXQQPXOCS-YWXSNMJCSA-N
MW407.32 g/mol
LogP4.80
Rot. Bonds5

About (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (PubChem CID 40886412) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
PubChem CID40886412
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C19H16Cl2N2O2S/c1-25-10-9-23-18-15(21)11-14(20)12-16(18)26-19(23)22-17(24)8-7-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/b8-7+,22-19-
InChIKeyMDRVLQXQQPXOCS-YWXSNMJCSA-N
XLogP4.80
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 41202172
(E)-N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43946118
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74744558
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 74691431
(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 43939205
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 7153062
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40886375
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 78704990
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 3654209
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
CID 40927847

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (CID 40886412) is (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The InChIKey is MDRVLQXQQPXOCS-YWXSNMJCSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c1-25-10-9-23-18-15(21)11-14(20)12-16(18)26-19(23)22-17(24)8-7-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/b8-7+,22-19-.
What are the key properties of (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
(E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide has a molecular weight of 407.32 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is sourced from PubChem (CID 40886412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).