(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C25H13N3O4S — CID 171983121

IUPAC(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ncc(-c2cc3c(ccc4ccccc43)oc2=O)s1
InChIInChI=1S/C25H13N3O4S/c26-13-17(10-15-4-3-6-18(11-15)28(30)31)24-27-14-23(33-24)21-12-20-19-7-2-1-5-16(19)8-9-22(20)32-25(21)29/h1-12,14H/b17-10+
InChIKeyOKABKYOSNAHNRK-LICLKQGHSA-N
MW451.46 g/mol
LogP6.04
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 171983121) has the molecular formula C25H13N3O4S and a molecular weight of 451.46 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID171983121
Molecular FormulaC25H13N3O4S
Molecular Weight451.46 g/mol
Exact Mass451.06
IUPAC Name(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ncc(-c2cc3c(ccc4ccccc43)oc2=O)s1
InChIInChI=1S/C25H13N3O4S/c26-13-17(10-15-4-3-6-18(11-15)28(30)31)24-27-14-23(33-24)21-12-20-19-7-2-1-5-16(19)8-9-22(20)32-25(21)29/h1-12,14H/b17-10+
InChIKeyOKABKYOSNAHNRK-LICLKQGHSA-N
XLogP6.04
TPSA110.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 171983121) is (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ncc(-c2cc3c(ccc4ccccc43)oc2=O)s1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is OKABKYOSNAHNRK-LICLKQGHSA-N. The full InChI is InChI=1S/C25H13N3O4S/c26-13-17(10-15-4-3-6-18(11-15)28(30)31)24-27-14-23(33-24)21-12-20-19-7-2-1-5-16(19)8-9-22(20)32-25(21)29/h1-12,14H/b17-10+.
What are the key properties of (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 451.46 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-2-[5-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 171983121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).