(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C19H14N4O5S — CID 16851754

IUPAC(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14N4O5S/c1-2-10-21-16-12-15(23(27)28)7-8-17(16)29-19(21)20-18(24)9-6-13-4-3-5-14(11-13)22(25)26/h2-9,11-12H,1,10H2/b9-6+,20-19-
InChIKeyWWGORRXLJKFNDS-PJRQZTSDSA-N
MW410.41 g/mol
LogP3.85
Rot. Bonds6

About (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 16851754) has the molecular formula C19H14N4O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID16851754
Molecular FormulaC19H14N4O5S
Molecular Weight410.41 g/mol
Exact Mass410.07
IUPAC Name(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14N4O5S/c1-2-10-21-16-12-15(23(27)28)7-8-17(16)29-19(21)20-18(24)9-6-13-4-3-5-14(11-13)22(25)26/h2-9,11-12H,1,10H2/b9-6+,20-19-
InChIKeyWWGORRXLJKFNDS-PJRQZTSDSA-N
XLogP3.85
TPSA120.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 73337884
(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3438682
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 16851754) is (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is C=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is WWGORRXLJKFNDS-PJRQZTSDSA-N. The full InChI is InChI=1S/C19H14N4O5S/c1-2-10-21-16-12-15(23(27)28)7-8-17(16)29-19(21)20-18(24)9-6-13-4-3-5-14(11-13)22(25)26/h2-9,11-12H,1,10H2/b9-6+,20-19-.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 410.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 16851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).