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

C22H30N4O7S3 — CID 173207145

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

bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate (PubChem CID 173207145) has the molecular formula C22H30N4O7S3 and a molecular weight of 558.70 g/mol. Its IUPAC name is bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate.

Molecular Properties

• Compound Name: bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate
• PubChem CID: 173207145
• Molecular Formula: C22H30N4O7S3
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.13
• IUPAC Name: bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate
• SMILES: C.C#CC.COc1ccc(-c2ncoc2-c2ccccc2S(N)(=O)=O)cc1.NC(=O)S.NC(=O)S.O
• InChI: InChI=1S/C16H14N2O4S.C3H4.2CH3NOS.CH4.H2O/c1-21-12-8-6-11(7-9-12)15-16(22-10-18-15)13-4-2-3-5-14(13)23(17,19)20;1-3-2;2*2-1(3)4;;/h2-10H,1H3,(H2,17,19,20);1H,2H3;2*(H3,2,3,4);1H4;1H2
• InChIKey: XNYHMPKHQYHZBS-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 213.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate?

The IUPAC name of bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate (CID 173207145) is bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate.

What is the SMILES notation for bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate?

The canonical SMILES for bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate is C.C#CC.COc1ccc(-c2ncoc2-c2ccccc2S(N)(=O)=O)cc1.NC(=O)S.NC(=O)S.O.

What is the InChIKey of bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate?

The InChIKey is XNYHMPKHQYHZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S.C3H4.2CH3NOS.CH4.H2O/c1-21-12-8-6-11(7-9-12)15-16(22-10-18-15)13-4-2-3-5-14(13)23(17,19)20;1-3-2;2*2-1(3)4;;/h2-10H,1H3,(H2,17,19,20);1H,2H3;2*(H3,2,3,4);1H4;1H2.

What are the key properties of bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate?

bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate has a molecular weight of 558.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbamothioic S-acid);methane;2-[4-(4-methoxyphenyl)-1,3-oxazol-5-yl]benzenesulfonamide;prop-1-yne;hydrate is sourced from PubChem (CID 173207145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).