4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine

C14H11N5O3S — CID 23736449

IUPAC4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2cccnc2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N5O3S/c1-10-9-23-14(17-11-3-2-6-15-7-11)18(10)16-8-12-4-5-13(22-12)19(20)21/h2-9H,1H3/b16-8?,17-14-
InChIKeyGGDYSOOFSSFQNR-PLWDZDGTSA-N
MW329.34 g/mol
LogP2.87
Rot. Bonds4

About 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine

4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23736449) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23736449
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESCc1cs/c(=N\c2cccnc2)n1N=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N5O3S/c1-10-9-23-14(17-11-3-2-6-15-7-11)18(10)16-8-12-4-5-13(22-12)19(20)21/h2-9H,1H3/b16-8?,17-14-
InChIKeyGGDYSOOFSSFQNR-PLWDZDGTSA-N
XLogP2.87
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23736449) is 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is Cc1cs/c(=N\c2cccnc2)n1N=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is GGDYSOOFSSFQNR-PLWDZDGTSA-N. The full InChI is InChI=1S/C14H11N5O3S/c1-10-9-23-14(17-11-3-2-6-15-7-11)18(10)16-8-12-4-5-13(22-12)19(20)21/h2-9H,1H3/b16-8?,17-14-.
What are the key properties of 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 329.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23736449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).