(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C20H19N3O3S — CID 53268767

IUPAC(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H19N3O3S/c1-20(2,3)14-8-9-16-17(12-14)27-19(21-16)22-18(24)10-7-13-5-4-6-15(11-13)23(25)26/h4-12H,1-3H3,(H,21,22,24)/b10-7+
InChIKeyGZFQPTKGPJOLDE-JXMROGBWSA-N
MW381.46 g/mol
LogP5.15
Rot. Bonds4

About (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 53268767) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID53268767
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc2nc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H19N3O3S/c1-20(2,3)14-8-9-16-17(12-14)27-19(21-16)22-18(24)10-7-13-5-4-6-15(11-13)23(25)26/h4-12H,1-3H3,(H,21,22,24)/b10-7+
InChIKeyGZFQPTKGPJOLDE-JXMROGBWSA-N
XLogP5.15
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.15
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

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 53268871
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 44819486
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 6139563
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 53268767) is (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is CC(C)(C)c1ccc2nc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GZFQPTKGPJOLDE-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-20(2,3)14-8-9-16-17(12-14)27-19(21-16)22-18(24)10-7-13-5-4-6-15(11-13)23(25)26/h4-12H,1-3H3,(H,21,22,24)/b10-7+.
What are the key properties of (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 381.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 53268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).