2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole

C13H10ClN5O5S — CID 59590449

IUPAC2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C(=C/c1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C13H10ClN5O5S/c14-13-16-6-9(25-13)7-17-4-3-15-12(17)10(18(20)21)5-8-1-2-11(24-8)19(22)23/h1-2,5-6H,3-4,7H2/b10-5+
InChIKeyPYZPGIXQTBLLRP-BJMVGYQFSA-N
MW383.77 g/mol
LogP2.83
Rot. Bonds6

About 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 59590449) has the molecular formula C13H10ClN5O5S and a molecular weight of 383.77 g/mol. Its IUPAC name is 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID59590449
Molecular FormulaC13H10ClN5O5S
Molecular Weight383.77 g/mol
Exact Mass383.01
IUPAC Name2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])/C(=C/c1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1cnc(Cl)s1
InChIInChI=1S/C13H10ClN5O5S/c14-13-16-6-9(25-13)7-17-4-3-15-12(17)10(18(20)21)5-8-1-2-11(24-8)19(22)23/h1-2,5-6H,3-4,7H2/b10-5+
InChIKeyPYZPGIXQTBLLRP-BJMVGYQFSA-N
XLogP2.83
TPSA127.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole (CID 59590449) is 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole is O=[N+]([O-])/C(=C/c1ccc([N+](=O)[O-])o1)C1=NCCN1Cc1cnc(Cl)s1.
What is the InChIKey of 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is PYZPGIXQTBLLRP-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H10ClN5O5S/c14-13-16-6-9(25-13)7-17-4-3-15-12(17)10(18(20)21)5-8-1-2-11(24-8)19(22)23/h1-2,5-6H,3-4,7H2/b10-5+.
What are the key properties of 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 383.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[2-[(E)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 59590449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).