(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C18H15N3O3S — CID 7202879

IUPAC(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1cccc2sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C18H15N3O3S/c1-2-13-4-3-5-15-17(13)20-18(25-15)19-16(22)11-8-12-6-9-14(10-7-12)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)/b11-8+
InChIKeyRKPHIJBNDXQAPT-DHZHZOJOSA-N
MW353.40 g/mol
LogP4.42
Rot. Bonds5

About (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 7202879) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID7202879
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCc1cccc2sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C18H15N3O3S/c1-2-13-4-3-5-15-17(13)20-18(25-15)19-16(22)11-8-12-6-9-14(10-7-12)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)/b11-8+
InChIKeyRKPHIJBNDXQAPT-DHZHZOJOSA-N
XLogP4.42
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1047668
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19212170
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402
3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
CID 3548894
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29137519
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
(E)-3-(4-nitrophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 27991288

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 7202879) is (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCc1cccc2sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RKPHIJBNDXQAPT-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-2-13-4-3-5-15-17(13)20-18(25-15)19-16(22)11-8-12-6-9-14(10-7-12)21(23)24/h3-11H,2H2,1H3,(H,19,20,22)/b11-8+.
What are the key properties of (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 353.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7202879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).