4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C18H15N3O5S — CID 40697360

IUPAC4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H15N3O5S/c1-2-7-20-13-8-14-15(26-10-25-14)9-16(13)27-18(20)19-17(22)11-3-5-12(6-4-11)21(23)24/h3-6,8-9H,2,7,10H2,1H3/b19-18-
InChIKeyZLZMMPMVLBUDBB-HNENSFHCSA-N
MW385.40 g/mol
LogP3.49
Rot. Bonds4

About 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 40697360) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID40697360
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H15N3O5S/c1-2-7-20-13-8-14-15(26-10-25-14)9-16(13)27-18(20)19-17(22)11-3-5-12(6-4-11)21(23)24/h3-6,8-9H,2,7,10H2,1H3/b19-18-
InChIKeyZLZMMPMVLBUDBB-HNENSFHCSA-N
XLogP3.49
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
4-butoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978744
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
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
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 41136267
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
4-[cyclohexyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43978816
ethyl 3-[6-(4-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7540990
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 42388269
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
ethyl 3-[6-(4-bromobenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41134945

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 40697360) is 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is ZLZMMPMVLBUDBB-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-2-7-20-13-8-14-15(26-10-25-14)9-16(13)27-18(20)19-17(22)11-3-5-12(6-4-11)21(23)24/h3-6,8-9H,2,7,10H2,1H3/b19-18-.
What are the key properties of 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 385.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 40697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).