(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide

C19H16BrClN2O2S — CID 40999116

IUPAC(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C19H16BrClN2O2S/c1-25-11-10-23-16-8-7-14(20)12-17(16)26-19(23)22-18(24)9-6-13-4-2-3-5-15(13)21/h2-9,12H,10-11H2,1H3/b9-6+,22-19-
InChIKeyLRLOYDQCLWJPOK-UTWNGNFCSA-N
MW451.77 g/mol
LogP4.91
Rot. Bonds5

About (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 40999116) has the molecular formula C19H16BrClN2O2S and a molecular weight of 451.77 g/mol. Its IUPAC name is (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID40999116
Molecular FormulaC19H16BrClN2O2S
Molecular Weight451.77 g/mol
Exact Mass449.98
IUPAC Name(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C19H16BrClN2O2S/c1-25-11-10-23-16-8-7-14(20)12-17(16)26-19(23)22-18(24)9-6-13-4-2-3-5-15(13)21/h2-9,12H,10-11H2,1H3/b9-6+,22-19-
InChIKeyLRLOYDQCLWJPOK-UTWNGNFCSA-N
XLogP4.91
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.91
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-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4071406
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 3293378
(E)-3-(2-chlorophenyl)-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 40886645
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4623012
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4626147
3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 74748209
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide (CID 40999116) is (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2ccccc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is LRLOYDQCLWJPOK-UTWNGNFCSA-N. The full InChI is InChI=1S/C19H16BrClN2O2S/c1-25-11-10-23-16-8-7-14(20)12-17(16)26-19(23)22-18(24)9-6-13-4-2-3-5-15(13)21/h2-9,12H,10-11H2,1H3/b9-6+,22-19-.
What are the key properties of (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 451.77 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 40999116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).