(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

C20H19N3O4S — CID 19202304

IUPAC(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccccc1/C=C/C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H19N3O4S/c1-2-3-12-27-17-7-5-4-6-14(17)8-11-19(24)22-20-21-16-10-9-15(23(25)26)13-18(16)28-20/h4-11,13H,2-3,12H2,1H3,(H,21,22,24)/b11-8+
InChIKeyIEKRZFFTTLPYPB-DHZHZOJOSA-N
MW397.46 g/mol
LogP5.04
Rot. Bonds8

About (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 19202304) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID19202304
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccccc1/C=C/C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C20H19N3O4S/c1-2-3-12-27-17-7-5-4-6-14(17)8-11-19(24)22-20-21-16-10-9-15(23(25)26)13-18(16)28-20/h4-11,13H,2-3,12H2,1H3,(H,21,22,24)/b11-8+
InChIKeyIEKRZFFTTLPYPB-DHZHZOJOSA-N
XLogP5.04
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813
ethyl 2-[3-(2-butoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5189387
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 19202309
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 19202304) is (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is CCCCOc1ccccc1/C=C/C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is IEKRZFFTTLPYPB-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-3-12-27-17-7-5-4-6-14(17)8-11-19(24)22-20-21-16-10-9-15(23(25)26)13-18(16)28-20/h4-11,13H,2-3,12H2,1H3,(H,21,22,24)/b11-8+.
What are the key properties of (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 397.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19202304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).