N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine

C16H12N4O3S — CID 4873203

IUPACN-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C=CC=NNc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C16H12N4O3S/c21-20(22)15-9-8-13(23-15)7-4-10-17-19-16-18-14(11-24-16)12-5-2-1-3-6-12/h1-11H,(H,18,19)
InChIKeyPDTCPYAEIXYZSX-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.42
Rot. Bonds6

About N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 4873203) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID4873203
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC NameN-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc(C=CC=NNc2nc(-c3ccccc3)cs2)o1
InChIInChI=1S/C16H12N4O3S/c21-20(22)15-9-8-13(23-15)7-4-10-17-19-16-18-14(11-24-16)12-5-2-1-3-6-12/h1-11H,(H,18,19)
InChIKeyPDTCPYAEIXYZSX-UHFFFAOYSA-N
XLogP4.42
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 4873203) is N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(C=CC=NNc2nc(-c3ccccc3)cs2)o1.
What is the InChIKey of N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is PDTCPYAEIXYZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-20(22)15-9-8-13(23-15)7-4-10-17-19-16-18-14(11-24-16)12-5-2-1-3-6-12/h1-11H,(H,18,19).
What are the key properties of N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 340.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 4873203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).