5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide

C19H13N3O4S — CID 2151214

IUPAC5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21
InChIInChI=1S/C19H13N3O4S/c1-2-11-21-14-8-7-12-5-3-4-6-13(12)17(14)27-19(21)20-18(23)15-9-10-16(26-15)22(24)25/h2-10H,1,11H2/b20-19-
InChIKeyUGETWNPJSJXZBE-VXPUYCOJSA-N
MW379.40 g/mol
LogP4.28
Rot. Bonds4

About 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide

5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide (PubChem CID 2151214) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
PubChem CID2151214
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21
InChIInChI=1S/C19H13N3O4S/c1-2-11-21-14-8-7-12-5-3-4-6-13(12)17(14)27-19(21)20-18(23)15-9-10-16(26-15)22(24)25/h2-10H,1,11H2/b20-19-
InChIKeyUGETWNPJSJXZBE-VXPUYCOJSA-N
XLogP4.28
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide?
The IUPAC name of 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide (CID 2151214) is 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide is C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2c3ccccc3ccc21.
What is the InChIKey of 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide?
The InChIKey is UGETWNPJSJXZBE-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-2-11-21-14-8-7-12-5-3-4-6-13(12)17(14)27-19(21)20-18(23)15-9-10-16(26-15)22(24)25/h2-10H,1,11H2/b20-19-.
What are the key properties of 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide?
5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide is sourced from PubChem (CID 2151214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).