3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide

C20H13N3O5S — CID 74711521

IUPAC3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H13N3O5S/c1-2-8-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(24)7-6-13-4-3-5-14(9-13)23(25)26/h1,3-7,9-11H,8,12H2/b7-6?,21-20-
InChIKeyQNOPBHSPKMSADT-JHRYQTBKSA-N
MW407.41 g/mol
LogP3.11
Rot. Bonds4

About 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide

3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide (PubChem CID 74711521) has the molecular formula C20H13N3O5S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
PubChem CID74711521
Molecular FormulaC20H13N3O5S
Molecular Weight407.41 g/mol
Exact Mass407.06
IUPAC Name3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H13N3O5S/c1-2-8-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(24)7-6-13-4-3-5-14(9-13)23(25)26/h1,3-7,9-11H,8,12H2/b7-6?,21-20-
InChIKeyQNOPBHSPKMSADT-JHRYQTBKSA-N
XLogP3.11
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 73337884
(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43944930
(E)-3-(3-nitrophenyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 16851754
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007084
2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852079
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
(E)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 43942418
3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 74748705
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945123

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide (CID 74711521) is 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide is C#CCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide?
The InChIKey is QNOPBHSPKMSADT-JHRYQTBKSA-N. The full InChI is InChI=1S/C20H13N3O5S/c1-2-8-22-15-10-16-17(28-12-27-16)11-18(15)29-20(22)21-19(24)7-6-13-4-3-5-14(9-13)23(25)26/h1,3-7,9-11H,8,12H2/b7-6?,21-20-.
What are the key properties of 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide?
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide is sourced from PubChem (CID 74711521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).