2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C19H13N3O5S — CID 16852079

IUPAC2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H13N3O5S/c1-2-7-21-14-10-13(22(24)25)4-6-17(14)28-19(21)20-18(23)9-12-3-5-15-16(8-12)27-11-26-15/h1,3-6,8,10H,7,9,11H2/b20-19-
InChIKeyFPVOCHWIJTVKPV-VXPUYCOJSA-N
MW395.40 g/mol
LogP2.64
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 16852079) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID16852079
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H13N3O5S/c1-2-7-21-14-10-13(22(24)25)4-6-17(14)28-19(21)20-18(23)9-12-3-5-15-16(8-12)27-11-26-15/h1,3-6,8,10H,7,9,11H2/b20-19-
InChIKeyFPVOCHWIJTVKPV-VXPUYCOJSA-N
XLogP2.64
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072
2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
2-(3-methylphenyl)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945161
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
2-(4-methoxyphenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40700335
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521
2-(3,4-dimethylphenyl)-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)acetamide
CID 41342909
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 16850940
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108015

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 16852079) is 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc3c(c2)OCO3)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is FPVOCHWIJTVKPV-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-2-7-21-14-10-13(22(24)25)4-6-17(14)28-19(21)20-18(23)9-12-3-5-15-16(8-12)27-11-26-15/h1,3-6,8,10H,7,9,11H2/b20-19-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 395.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 16852079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).