5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione

C12H11ClN2OS2 — CID 1200982

IUPAC5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESC/C(=N\Cc1cccc(Cl)c1)c1sc(=S)[nH]c1O
InChIInChI=1S/C12H11ClN2OS2/c1-7(10-11(16)15-12(17)18-10)14-6-8-3-2-4-9(13)5-8/h2-5,16H,6H2,1H3,(H,15,17)/b14-7+
InChIKeyFSWKYKNPLBOIRW-VGOFMYFVSA-N
MW298.82 g/mol
LogP4.17
Rot. Bonds3

About 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione

5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (PubChem CID 1200982) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
PubChem CID1200982
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC Name5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione
SMILESC/C(=N\Cc1cccc(Cl)c1)c1sc(=S)[nH]c1O
InChIInChI=1S/C12H11ClN2OS2/c1-7(10-11(16)15-12(17)18-10)14-6-8-3-2-4-9(13)5-8/h2-5,16H,6H2,1H3,(H,15,17)/b14-7+
InChIKeyFSWKYKNPLBOIRW-VGOFMYFVSA-N
XLogP4.17
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione (CID 1200982) is 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is C/C(=N\Cc1cccc(Cl)c1)c1sc(=S)[nH]c1O.
What is the InChIKey of 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
The InChIKey is FSWKYKNPLBOIRW-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c1-7(10-11(16)15-12(17)18-10)14-6-8-3-2-4-9(13)5-8/h2-5,16H,6H2,1H3,(H,15,17)/b14-7+.
What are the key properties of 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione?
5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione has a molecular weight of 298.82 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(3-chlorophenyl)methyl]-C-methylcarbonimidoyl]-4-hydroxy-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 1200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).