N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide

C9H12ClN5O3S — CID 15171104

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide
SMILESCC(=O)N(Cc1cnc(Cl)s1)/C(=N/[N+](=O)[O-])N(C)C
InChIInChI=1S/C9H12ClN5O3S/c1-6(16)14(5-7-4-11-8(10)19-7)9(13(2)3)12-15(17)18/h4H,5H2,1-3H3/b12-9+
InChIKeyUEXBFDQLNPAWCV-FMIVXFBMSA-N
MW305.75 g/mol
LogP1.25
Rot. Bonds3

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide (PubChem CID 15171104) has the molecular formula C9H12ClN5O3S and a molecular weight of 305.75 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide
PubChem CID15171104
Molecular FormulaC9H12ClN5O3S
Molecular Weight305.75 g/mol
Exact Mass305.03
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide
SMILESCC(=O)N(Cc1cnc(Cl)s1)/C(=N/[N+](=O)[O-])N(C)C
InChIInChI=1S/C9H12ClN5O3S/c1-6(16)14(5-7-4-11-8(10)19-7)9(13(2)3)12-15(17)18/h4H,5H2,1-3H3/b12-9+
InChIKeyUEXBFDQLNPAWCV-FMIVXFBMSA-N
XLogP1.25
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide (CID 15171104) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide is CC(=O)N(Cc1cnc(Cl)s1)/C(=N/[N+](=O)[O-])N(C)C.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide?
The InChIKey is UEXBFDQLNPAWCV-FMIVXFBMSA-N. The full InChI is InChI=1S/C9H12ClN5O3S/c1-6(16)14(5-7-4-11-8(10)19-7)9(13(2)3)12-15(17)18/h4H,5H2,1-3H3/b12-9+.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide has a molecular weight of 305.75 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]acetamide is sourced from PubChem (CID 15171104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).