(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C18H14BrClN2O3S — CID 39381314

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc2sc(NC(=O)/C=C/c3cc(Br)ccc3OC)nc2cc1Cl
InChIInChI=1S/C18H14BrClN2O3S/c1-24-14-5-4-11(19)7-10(14)3-6-17(23)22-18-21-13-8-12(20)15(25-2)9-16(13)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+
InChIKeyYXSAWBHYJZXMJR-ZZXKWVIFSA-N
MW453.75 g/mol
LogP5.38
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 39381314) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID39381314
Molecular FormulaC18H14BrClN2O3S
Molecular Weight453.75 g/mol
Exact Mass451.96
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCOc1cc2sc(NC(=O)/C=C/c3cc(Br)ccc3OC)nc2cc1Cl
InChIInChI=1S/C18H14BrClN2O3S/c1-24-14-5-4-11(19)7-10(14)3-6-17(23)22-18-21-13-8-12(20)15(25-2)9-16(13)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+
InChIKeyYXSAWBHYJZXMJR-ZZXKWVIFSA-N
XLogP5.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 6287988
(E)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 40604034
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
CID 17274505
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
5-bromo-N-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 17341167
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102
N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 39381314) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is COc1cc2sc(NC(=O)/C=C/c3cc(Br)ccc3OC)nc2cc1Cl.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is YXSAWBHYJZXMJR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-24-14-5-4-11(19)7-10(14)3-6-17(23)22-18-21-13-8-12(20)15(25-2)9-16(13)26-18/h3-9H,1-2H3,(H,21,22,23)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 453.75 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 39381314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).