(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide

C16H11BrClN3O2S — CID 17274505

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C16H11BrClN3O2S/c1-23-13-6-3-10(17)8-9(13)2-7-14(22)19-15-11(18)4-5-12-16(15)21-24-20-12/h2-8H,1H3,(H,19,22)/b7-2+
InChIKeyMTJFRRUXVBVVNS-FARCUNLSSA-N
MW424.71 g/mol
LogP4.77
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide (PubChem CID 17274505) has the molecular formula C16H11BrClN3O2S and a molecular weight of 424.71 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
PubChem CID17274505
Molecular FormulaC16H11BrClN3O2S
Molecular Weight424.71 g/mol
Exact Mass422.94
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C16H11BrClN3O2S/c1-23-13-6-3-10(17)8-9(13)2-7-14(22)19-15-11(18)4-5-12-16(15)21-24-20-12/h2-8H,1H3,(H,19,22)/b7-2+
InChIKeyMTJFRRUXVBVVNS-FARCUNLSSA-N
XLogP4.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 54.77
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-pyridin-4-ylprop-2-enamide
CID 41177590
(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-6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 39381314
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 16520404
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
CID 2447641
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide (CID 17274505) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
The InChIKey is MTJFRRUXVBVVNS-FARCUNLSSA-N. The full InChI is InChI=1S/C16H11BrClN3O2S/c1-23-13-6-3-10(17)8-9(13)2-7-14(22)19-15-11(18)4-5-12-16(15)21-24-20-12/h2-8H,1H3,(H,19,22)/b7-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide has a molecular weight of 424.71 g/mol, XLogP of 4.77, 4 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-2,1,3-benzothiadiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 17274505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).