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

C17H10N4O3S — CID 44885960

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H10N4O3S/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16(22)20-17-19-14-3-1-2-4-15(14)25-17/h1-9H,(H,19,20,22)/b12-9+
InChIKeyBYJDWWZNZHPZSM-FMIVXFBMSA-N
MW350.36 g/mol
LogP3.75
Rot. Bonds4

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

(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 44885960) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
PubChem CID44885960
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H10N4O3S/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16(22)20-17-19-14-3-1-2-4-15(14)25-17/h1-9H,(H,19,20,22)/b12-9+
InChIKeyBYJDWWZNZHPZSM-FMIVXFBMSA-N
XLogP3.75
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
CID 75082550
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
3-(4-chlorophenyl)-2-cyano-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1214164
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide (CID 44885960) is (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BYJDWWZNZHPZSM-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H10N4O3S/c18-10-12(9-11-5-7-13(8-6-11)21(23)24)16(22)20-17-19-14-3-1-2-4-15(14)25-17/h1-9H,(H,19,20,22)/b12-9+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 350.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44885960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).