(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine

C7H9ClN4O2S — CID 10198828

IUPAC(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+
InChIKeyDKFULOKWTZHCNC-GQCTYLIASA-N
MW248.69 g/mol
LogP1.18
Rot. Bonds5

About (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine

(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 10198828) has the molecular formula C7H9ClN4O2S and a molecular weight of 248.69 g/mol. Its IUPAC name is (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID10198828
Molecular FormulaC7H9ClN4O2S
Molecular Weight248.69 g/mol
Exact Mass248.01
IUPAC Name(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCc1cnc(Cl)s1
InChIInChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+
InChIKeyDKFULOKWTZHCNC-GQCTYLIASA-N
XLogP1.18
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 10198828) is (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCc1cnc(Cl)s1.
What is the InChIKey of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is DKFULOKWTZHCNC-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+.
What are the key properties of (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 248.69 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 10198828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).