methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione

C31H30ClN3O2S5 — CID 159575806

IUPACmethane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione
SMILESC.Cc1sc(=S)[nH]c1-c1ccccc1.Cc1sc(S(=O)(=O)Cl)nc1-c1ccccc1.Cc1scnc1-c1ccccc1
InChIInChI=1S/C10H8ClNO2S2.C10H9NS2.C10H9NS.CH4/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)16(11,13)14;1-7-9(11-10(12)13-7)8-5-3-2-4-6-8;1-8-10(11-7-12-8)9-5-3-2-4-6-9;/h2-6H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3;1H4
InChIKeyMIJSPTYGXALZEB-UHFFFAOYSA-N
MW672.39 g/mol
LogP10.58
Rot. Bonds4

About methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione

methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione (PubChem CID 159575806) has the molecular formula C31H30ClN3O2S5 and a molecular weight of 672.39 g/mol. Its IUPAC name is methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Namemethane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione
PubChem CID159575806
Molecular FormulaC31H30ClN3O2S5
Molecular Weight672.39 g/mol
Exact Mass671.06
IUPAC Namemethane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione
SMILESC.Cc1sc(=S)[nH]c1-c1ccccc1.Cc1sc(S(=O)(=O)Cl)nc1-c1ccccc1.Cc1scnc1-c1ccccc1
InChIInChI=1S/C10H8ClNO2S2.C10H9NS2.C10H9NS.CH4/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)16(11,13)14;1-7-9(11-10(12)13-7)8-5-3-2-4-6-8;1-8-10(11-7-12-8)9-5-3-2-4-6-9;/h2-6H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3;1H4
InChIKeyMIJSPTYGXALZEB-UHFFFAOYSA-N
XLogP10.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.39
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylphenyl)-5-methyl-3H-1,3-thiazole-2-thione
CID 82362733
2-tert-butyl-5-methyl-4-phenyl-1,3-thiazole
CID 55645362
5-methyl-2-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)ethyl]-4-phenyl-1,3-thiazole
CID 2129747
2-chloro-5-(4-methylphenyl)-4-phenyl-1H-imidazole
CID 57100935
2-ethylsulfanyl-5-methyl-4-phenyl-1,3-thiazole
CID 21435668
2-(4-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazole
CID 3617286
2-(5-methylthiophen-3-yl)pyridine-3-sulfonyl chloride
CID 102741900
(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl-triphenylphosphanium
CID 19965661
5-methyl-4-phenyl-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-1,3-thiazole
CID 167071781
4-(4-phenylphenyl)-1,3-thiazol-5-amine
CID 62081863
5-methylsulfonyl-4-phenyl-1,3-thiazol-2-amine
CID 26597941
6-methyl-5-phenyl-1H-pyrazine-2-thione
CID 20978320

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione?
The IUPAC name of methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione (CID 159575806) is methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione is C.Cc1sc(=S)[nH]c1-c1ccccc1.Cc1sc(S(=O)(=O)Cl)nc1-c1ccccc1.Cc1scnc1-c1ccccc1.
What is the InChIKey of methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione?
The InChIKey is MIJSPTYGXALZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S2.C10H9NS2.C10H9NS.CH4/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)16(11,13)14;1-7-9(11-10(12)13-7)8-5-3-2-4-6-8;1-8-10(11-7-12-8)9-5-3-2-4-6-9;/h2-6H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3;1H4.
What are the key properties of methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione?
methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione has a molecular weight of 672.39 g/mol, XLogP of 10.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-4-phenyl-1,3-thiazole;5-methyl-4-phenyl-1,3-thiazole-2-sulfonyl chloride;5-methyl-4-phenyl-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 159575806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).