2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H11N3O3S — CID 3566999

IUPAC2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H11N3O3S/c21-12-14(20-22-17-3-1-2-4-19(17)27-20)11-16-9-10-18(26-16)13-5-7-15(8-6-13)23(24)25/h1-11H
InChIKeyKZQSQTJEVKHDBK-UHFFFAOYSA-N
MW373.39 g/mol
LogP5.53
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 3566999) has the molecular formula C20H11N3O3S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID3566999
Molecular FormulaC20H11N3O3S
Molecular Weight373.39 g/mol
Exact Mass373.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H11N3O3S/c21-12-14(20-22-17-3-1-2-4-19(17)27-20)11-16-9-10-18(26-16)13-5-7-15(8-6-13)23(24)25/h1-11H
InChIKeyKZQSQTJEVKHDBK-UHFFFAOYSA-N
XLogP5.53
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.39
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 3566999) is 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is KZQSQTJEVKHDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3S/c21-12-14(20-22-17-3-1-2-4-19(17)27-20)11-16-9-10-18(26-16)13-5-7-15(8-6-13)23(24)25/h1-11H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 373.39 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3566999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).