bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate

C21H30ClFN4O6S3 — CID 173207308

IUPACbis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate
SMILESC.CCC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-c1ocnc1-c1ccc(F)c(Cl)c1.O
InChIInChI=1S/C15H10ClFN2O3S.C3H8.2CH3NOS.CH4.H2O/c16-11-7-9(5-6-12(11)17)14-15(22-8-19-14)10-3-1-2-4-13(10)23(18,20)21;1-3-2;2*2-1(3)4;;/h1-8H,(H2,18,20,21);3H2,1-2H3;2*(H3,2,3,4);1H4;1H2
InChIKeyFTZLLTXYCAIYKU-UHFFFAOYSA-N
MW585.15 g/mol
LogP4.67
Rot. Bonds3

About bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate

bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate (PubChem CID 173207308) has the molecular formula C21H30ClFN4O6S3 and a molecular weight of 585.15 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate
PubChem CID173207308
Molecular FormulaC21H30ClFN4O6S3
Molecular Weight585.15 g/mol
Exact Mass584.10
IUPAC Namebis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate
SMILESC.CCC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-c1ocnc1-c1ccc(F)c(Cl)c1.O
InChIInChI=1S/C15H10ClFN2O3S.C3H8.2CH3NOS.CH4.H2O/c16-11-7-9(5-6-12(11)17)14-15(22-8-19-14)10-3-1-2-4-13(10)23(18,20)21;1-3-2;2*2-1(3)4;;/h1-8H,(H2,18,20,21);3H2,1-2H3;2*(H3,2,3,4);1H4;1H2
InChIKeyFTZLLTXYCAIYKU-UHFFFAOYSA-N
XLogP4.67
TPSA203.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.15
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate
CID 173207145
bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate
CID 173207135
2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 173207146
bis(carbamothioic S-acid);2-[5-(3-chloro-4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;methane;prop-1-ene;hydrate
CID 173207550
4-[4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide
CID 139808306
bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
CID 173207013
bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate
CID 173207155
bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate
CID 173207187
2-[4-(4-chlorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 87974449
1-[[6-(3-chloro-4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl]methyl]-1-hydroxyurea
CID 87973391
2-[2-(4-chlorophenyl)-5-propyl-3-pyridinyl]benzenesulfonamide
CID 173207449
4-(3-chloro-4-fluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,3-oxazole
CID 23433783

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate?
The IUPAC name of bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate (CID 173207308) is bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate is C.CCC.NC(=O)S.NC(=O)S.NS(=O)(=O)c1ccccc1-c1ocnc1-c1ccc(F)c(Cl)c1.O.
What is the InChIKey of bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate?
The InChIKey is FTZLLTXYCAIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O3S.C3H8.2CH3NOS.CH4.H2O/c16-11-7-9(5-6-12(11)17)14-15(22-8-19-14)10-3-1-2-4-13(10)23(18,20)21;1-3-2;2*2-1(3)4;;/h1-8H,(H2,18,20,21);3H2,1-2H3;2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate?
bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate has a molecular weight of 585.15 g/mol, XLogP of 4.67, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate is sourced from PubChem (CID 173207308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).