(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C15H12N4O3S — CID 6903741

IUPAC(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccco1
InChIInChI=1S/C15H12N4O3S/c1-16-15-18(17-9-13-3-2-8-22-13)14(10-23-15)11-4-6-12(7-5-11)19(20)21/h2-10H,1H3/b16-15-,17-9+
InChIKeyUSYLPBAZSHLWLP-BULSJCKZSA-N
MW328.35 g/mol
LogP3.13
Rot. Bonds4

About (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine

(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 6903741) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID6903741
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccco1
InChIInChI=1S/C15H12N4O3S/c1-16-15-18(17-9-13-3-2-8-22-13)14(10-23-15)11-4-6-12(7-5-11)19(20)21/h2-10H,1H3/b16-15-,17-9+
InChIKeyUSYLPBAZSHLWLP-BULSJCKZSA-N
XLogP3.13
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
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 (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 6903741) is (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccco1.
What is the InChIKey of (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is USYLPBAZSHLWLP-BULSJCKZSA-N. The full InChI is InChI=1S/C15H12N4O3S/c1-16-15-18(17-9-13-3-2-8-22-13)14(10-23-15)11-4-6-12(7-5-11)19(20)21/h2-10H,1H3/b16-15-,17-9+.
What are the key properties of (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
(E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 328.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-furan-2-ylmethylideneamino]-N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6903741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).