2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

C11H10Cl2N4OS — CID 18830442

IUPAC2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2cc(Cl)cc(Cl)c2)S1
InChIInChI=1S/C11H10Cl2N4OS/c12-6-1-5(2-7(13)4-6)3-8-9(18)16-11(19-8)17-10(14)15/h1-2,4,8H,3H2,(H4,14,15,16,17,18)
InChIKeyJVNMPBSDSVTWKA-UHFFFAOYSA-N
MW317.20 g/mol
LogP1.81
Rot. Bonds2

About 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine

2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (PubChem CID 18830442) has the molecular formula C11H10Cl2N4OS and a molecular weight of 317.20 g/mol. Its IUPAC name is 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
PubChem CID18830442
Molecular FormulaC11H10Cl2N4OS
Molecular Weight317.20 g/mol
Exact Mass316.00
IUPAC Name2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=NC1=NC(=O)C(Cc2cc(Cl)cc(Cl)c2)S1
InChIInChI=1S/C11H10Cl2N4OS/c12-6-1-5(2-7(13)4-6)3-8-9(18)16-11(19-8)17-10(14)15/h1-2,4,8H,3H2,(H4,14,15,16,17,18)
InChIKeyJVNMPBSDSVTWKA-UHFFFAOYSA-N
XLogP1.81
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine (CID 18830442) is 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is NC(N)=NC1=NC(=O)C(Cc2cc(Cl)cc(Cl)c2)S1.
What is the InChIKey of 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
The InChIKey is JVNMPBSDSVTWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4OS/c12-6-1-5(2-7(13)4-6)3-8-9(18)16-11(19-8)17-10(14)15/h1-2,4,8H,3H2,(H4,14,15,16,17,18).
What are the key properties of 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine?
2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine has a molecular weight of 317.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 18830442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).