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

C18H16ClN3OS — CID 17313300

IUPAC(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2c(Cl)ccc3nsnc23)cc1
InChIInChI=1S/C18H16ClN3OS/c1-11(2)13-6-3-12(4-7-13)5-10-16(23)20-17-14(19)8-9-15-18(17)22-24-21-15/h3-11H,1-2H3,(H,20,23)/b10-5+
InChIKeyISVJNFONKCRCSR-BJMVGYQFSA-N
MW357.87 g/mol
LogP5.12
Rot. Bonds4

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

(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17313300) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID17313300
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2c(Cl)ccc3nsnc23)cc1
InChIInChI=1S/C18H16ClN3OS/c1-11(2)13-6-3-12(4-7-13)5-10-16(23)20-17-14(19)8-9-15-18(17)22-24-21-15/h3-11H,1-2H3,(H,20,23)/b10-5+
InChIKeyISVJNFONKCRCSR-BJMVGYQFSA-N
XLogP5.12
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.87
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)prop-2-enamide
CID 17274505
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5416418
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
(E)-N-(4-propan-2-ylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 34908465
dimethyl (E)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]but-2-enedioate
CID 168569373
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-propan-2-yloxybenzamide
CID 3163998
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
(E)-N-(2-methyl-6-propan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1352164
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17313300) is (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2c(Cl)ccc3nsnc23)cc1.
What is the InChIKey of (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is ISVJNFONKCRCSR-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-11(2)13-6-3-12(4-7-13)5-10-16(23)20-17-14(19)8-9-15-18(17)22-24-21-15/h3-11H,1-2H3,(H,20,23)/b10-5+.
What are the key properties of (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 357.87 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17313300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).