N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide

C18H14BrClN2OS — CID 4071406

IUPACN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C18H14BrClN2OS/c1-2-22-15-9-8-13(19)11-16(15)24-18(22)21-17(23)10-7-12-5-3-4-6-14(12)20/h3-11H,2H2,1H3/b10-7?,21-18-
InChIKeyVWSSOEMHXVBVMS-CKQXOTDWSA-N
MW421.75 g/mol
LogP5.28
Rot. Bonds3

About N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide

N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 4071406) has the molecular formula C18H14BrClN2OS and a molecular weight of 421.75 g/mol. Its IUPAC name is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID4071406
Molecular FormulaC18H14BrClN2OS
Molecular Weight421.75 g/mol
Exact Mass419.97
IUPAC NameN-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C18H14BrClN2OS/c1-2-22-15-9-8-13(19)11-16(15)24-18(22)21-17(23)10-7-12-5-3-4-6-14(12)20/h3-11H,2H2,1H3/b10-7?,21-18-
InChIKeyVWSSOEMHXVBVMS-CKQXOTDWSA-N
XLogP5.28
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 3450724
ethyl 2-[6-bromo-2-[3-(2-chlorophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 4078632
(E)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)prop-2-enamide
CID 40999116
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
3-(2-chlorophenyl)-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 4655146
3-(2-chlorophenyl)-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 3293378
ethyl 2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40903168
3-(2-chlorophenyl)-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 74748209
methyl 2-[6-bromo-2-(3-phenylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 4564754
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3407742
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide (CID 4071406) is N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide is CCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is VWSSOEMHXVBVMS-CKQXOTDWSA-N. The full InChI is InChI=1S/C18H14BrClN2OS/c1-2-22-15-9-8-13(19)11-16(15)24-18(22)21-17(23)10-7-12-5-3-4-6-14(12)20/h3-11H,2H2,1H3/b10-7?,21-18-.
What are the key properties of N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide?
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 421.75 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).