1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine

C10H12ClN5O4S — CID 176518213

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine
SMILESCC(C)ON(Cc1cnc(Cl)s1)C(=N[N+](=O)[O-])NC=C=O
InChIInChI=1S/C10H12ClN5O4S/c1-7(2)20-15(6-8-5-13-9(11)21-8)10(12-3-4-17)14-16(18)19/h3,5,7H,6H2,1-2H3,(H,12,14)
InChIKeyMATFIFHHLUEYMP-UHFFFAOYSA-N
MW333.76 g/mol
LogP1.42
Rot. Bonds6

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine (PubChem CID 176518213) has the molecular formula C10H12ClN5O4S and a molecular weight of 333.76 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine
PubChem CID176518213
Molecular FormulaC10H12ClN5O4S
Molecular Weight333.76 g/mol
Exact Mass333.03
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine
SMILESCC(C)ON(Cc1cnc(Cl)s1)C(=N[N+](=O)[O-])NC=C=O
InChIInChI=1S/C10H12ClN5O4S/c1-7(2)20-15(6-8-5-13-9(11)21-8)10(12-3-4-17)14-16(18)19/h3,5,7H,6H2,1-2H3,(H,12,14)
InChIKeyMATFIFHHLUEYMP-UHFFFAOYSA-N
XLogP1.42
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine (CID 176518213) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine is CC(C)ON(Cc1cnc(Cl)s1)C(=N[N+](=O)[O-])NC=C=O.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine?
The InChIKey is MATFIFHHLUEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O4S/c1-7(2)20-15(6-8-5-13-9(11)21-8)10(12-3-4-17)14-16(18)19/h3,5,7H,6H2,1-2H3,(H,12,14).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine has a molecular weight of 333.76 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(2-oxoethenyl)-1-propan-2-yloxyguanidine is sourced from PubChem (CID 176518213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).