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

C19H25FN4O6S3 — CID 173207135

IUPACbis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate
SMILESC.Cc1nc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)o1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C16H13FN2O3S.2CH3NOS.CH4.H2O/c1-10-19-15(11-6-8-12(17)9-7-11)16(22-10)13-4-2-3-5-14(13)23(18,20)21;2*2-1(3)4;;/h2-9H,1H3,(H2,18,20,21);2*(H3,2,3,4);1H4;1H2
InChIKeyMFBHNELEPFSSHK-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.90
Rot. Bonds3

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

bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate (PubChem CID 173207135) has the molecular formula C19H25FN4O6S3 and a molecular weight of 520.63 g/mol. Its IUPAC name is bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate.

Molecular Properties

Compound Namebis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate
PubChem CID173207135
Molecular FormulaC19H25FN4O6S3
Molecular Weight520.63 g/mol
Exact Mass520.09
IUPAC Namebis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate
SMILESC.Cc1nc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)o1.NC(=O)S.NC(=O)S.O
InChIInChI=1S/C16H13FN2O3S.2CH3NOS.CH4.H2O/c1-10-19-15(11-6-8-12(17)9-7-11)16(22-10)13-4-2-3-5-14(13)23(18,20)21;2*2-1(3)4;;/h2-9H,1H3,(H2,18,20,21);2*(H3,2,3,4);1H4;1H2
InChIKeyMFBHNELEPFSSHK-UHFFFAOYSA-N
XLogP2.90
TPSA203.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.90
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

2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]-N,N-dipropylbenzenesulfonamide
CID 175827402
bis(carbamothioic S-acid);2-[3-(4-fluorophenyl)-5-propyl-1,2-oxazol-4-yl]benzenesulfonamide;methane;hydrate
CID 173207013
4-[5-(4-fluorophenyl)-2-methyl-1,3-oxazol-4-yl]benzenesulfonamide
CID 19698542
1-[3-[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]cyclohexyl]-1-hydroxyurea
CID 22505281
bis(carbamothioic S-acid);2-[4-(3-chloro-4-fluorophenyl)-1,3-oxazol-5-yl]benzenesulfonamide;methane;propane;hydrate
CID 173207308
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)-5-propylfuran-3-yl]benzenesulfonamide;methane;hydrate
CID 173207155
2-[4-(4-methoxyphenyl)-2-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 173207529
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
bis(carbamothioic S-acid);methane;2-[3-(4-methoxyphenyl)-5-propylfuran-2-yl]benzenesulfonamide;hydrate
CID 173207187
ethane;4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1,3-oxazole
CID 142959263
2-[4-(4-chlorophenyl)-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]-N-hydroxy-N-methylacetamide
CID 87974449

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate?
The IUPAC name of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate (CID 173207135) is bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate.
What is the SMILES notation for bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate?
The canonical SMILES for bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate is C.Cc1nc(-c2ccc(F)cc2)c(-c2ccccc2S(N)(=O)=O)o1.NC(=O)S.NC(=O)S.O.
What is the InChIKey of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate?
The InChIKey is MFBHNELEPFSSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S.2CH3NOS.CH4.H2O/c1-10-19-15(11-6-8-12(17)9-7-11)16(22-10)13-4-2-3-5-14(13)23(18,20)21;2*2-1(3)4;;/h2-9H,1H3,(H2,18,20,21);2*(H3,2,3,4);1H4;1H2.
What are the key properties of bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate?
bis(carbamothioic S-acid);2-[4-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate has a molecular weight of 520.63 g/mol, XLogP of 2.90, 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-(4-fluorophenyl)-2-methyl-1,3-oxazol-5-yl]benzenesulfonamide;methane;hydrate is sourced from PubChem (CID 173207135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).