(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H11N3O4S — CID 2952279

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H11N3O4S/c21-11-14(20-22-15-6-1-2-7-18(15)28-20)19(24)17-9-8-16(27-17)12-4-3-5-13(10-12)23(25)26/h1-10,24H/b19-14-
InChIKeyZWMNOZAEWUPYGZ-RGEXLXHISA-N
MW389.39 g/mol
LogP5.41
Rot. Bonds4

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 2952279) has the molecular formula C20H11N3O4S and a molecular weight of 389.39 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID2952279
Molecular FormulaC20H11N3O4S
Molecular Weight389.39 g/mol
Exact Mass389.05
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H11N3O4S/c21-11-14(20-22-15-6-1-2-7-18(15)28-20)19(24)17-9-8-16(27-17)12-4-3-5-13(10-12)23(25)26/h1-10,24H/b19-14-
InChIKeyZWMNOZAEWUPYGZ-RGEXLXHISA-N
XLogP5.41
TPSA113.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 2952279) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C(/O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is ZWMNOZAEWUPYGZ-RGEXLXHISA-N. The full InChI is InChI=1S/C20H11N3O4S/c21-11-14(20-22-15-6-1-2-7-18(15)28-20)19(24)17-9-8-16(27-17)12-4-3-5-13(10-12)23(25)26/h1-10,24H/b19-14-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 389.39 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2952279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).