5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate

C23H30ClN3O6S3 — CID 173207562

IUPAC5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate
SMILESC.C=CC(C)c1onc(-c2ccc(Cl)cc2)c1-c1ccccc1S(C)(=O)=O.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C20H18ClNO3S.2CH3NOS.CH4.H2O/c1-4-13(2)20-18(16-7-5-6-8-17(16)26(3,23)24)19(22-25-20)14-9-11-15(21)12-10-14;2*2-1(3)4;;/h4-13H,1H2,2-3H3;2*(H3,2,3,4);1H4;1H2
InChIKeyNPNPICLYJRMYQJ-UHFFFAOYSA-N
MW576.16 g/mol
LogP5.16
Rot. Bonds5

About 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate

5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate (PubChem CID 173207562) has the molecular formula C23H30ClN3O6S3 and a molecular weight of 576.16 g/mol. Its IUPAC name is 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate.

Molecular Properties

Compound Name5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate
PubChem CID173207562
Molecular FormulaC23H30ClN3O6S3
Molecular Weight576.16 g/mol
Exact Mass575.10
IUPAC Name5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate
SMILESC.C=CC(C)c1onc(-c2ccc(Cl)cc2)c1-c1ccccc1S(C)(=O)=O.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C20H18ClNO3S.2CH3NOS.CH4.H2O/c1-4-13(2)20-18(16-7-5-6-8-17(16)26(3,23)24)19(22-25-20)14-9-11-15(21)12-10-14;2*2-1(3)4;;/h4-13H,1H2,2-3H3;2*(H3,2,3,4);1H4;1H2
InChIKeyNPNPICLYJRMYQJ-UHFFFAOYSA-N
XLogP5.16
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.16
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-but-3-en-2-yl-4-(4-chlorophenyl)furan-3-yl]benzenesulfonamide
CID 173207541
bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
CID 173207013
2-[3-(4-chlorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 173207565
bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)pyrazole;methane;prop-1-yne;hydrate
CID 173207497
bis(carbamothioic S-acid);5-(4-chlorophenyl)-1-(2-methylsulfonylphenyl)-3-phenylpyrazole;methane;hydrate
CID 173224241
1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea
CID 22505413
3-(4-chlorophenyl)-4-(2-sulfamoylphenyl)-1H-pyrazole-5-carboxamide
CID 67648774
[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]-hydroxy-methyl-prop-2-enoylazanium
CID 22505643
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
5-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-2-phenyl-1,3-oxazole
CID 173207485
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate?
The IUPAC name of 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate (CID 173207562) is 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate.
What is the SMILES notation for 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate?
The canonical SMILES for 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate is C.C=CC(C)c1onc(-c2ccc(Cl)cc2)c1-c1ccccc1S(C)(=O)=O.NC(=O)S.NC(=O)S.O.
What is the InChIKey of 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate?
The InChIKey is NPNPICLYJRMYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S.2CH3NOS.CH4.H2O/c1-4-13(2)20-18(16-7-5-6-8-17(16)26(3,23)24)19(22-25-20)14-9-11-15(21)12-10-14;2*2-1(3)4;;/h4-13H,1H2,2-3H3;2*(H3,2,3,4);1H4;1H2.
What are the key properties of 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate?
5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate has a molecular weight of 576.16 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-3-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-1,2-oxazole;bis(carbamothioic S-acid);methane;hydrate is sourced from PubChem (CID 173207562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).