4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide

C20H20ClFN4O4S2 — CID 174219029

IUPAC4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(F)c(C(C)C(NS(=O)(=O)NC(=S)c2ccc(Cl)cc2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H20ClFN4O4S2/c1-10-4-9-15(22)16(11(10)2)12(3)17(18-23-24-20(27)30-18)25-32(28,29)26-19(31)13-5-7-14(21)8-6-13/h4-9,12,17,25H,1-3H3,(H,24,27)(H,26,31)
InChIKeyKVQVPBCBJCVDSD-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.42
Rot. Bonds7

About 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide

4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide (PubChem CID 174219029) has the molecular formula C20H20ClFN4O4S2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
PubChem CID174219029
Molecular FormulaC20H20ClFN4O4S2
Molecular Weight498.99 g/mol
Exact Mass498.06
IUPAC Name4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
SMILESCc1ccc(F)c(C(C)C(NS(=O)(=O)NC(=S)c2ccc(Cl)cc2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C20H20ClFN4O4S2/c1-10-4-9-15(22)16(11(10)2)12(3)17(18-23-24-20(27)30-18)25-32(28,29)26-19(31)13-5-7-14(21)8-6-13/h4-9,12,17,25H,1-3H3,(H,24,27)(H,26,31)
InChIKeyKVQVPBCBJCVDSD-UHFFFAOYSA-N
XLogP3.42
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide (CID 174219029) is 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide is Cc1ccc(F)c(C(C)C(NS(=O)(=O)NC(=S)c2ccc(Cl)cc2)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide?
The InChIKey is KVQVPBCBJCVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4S2/c1-10-4-9-15(22)16(11(10)2)12(3)17(18-23-24-20(27)30-18)25-32(28,29)26-19(31)13-5-7-14(21)8-6-13/h4-9,12,17,25H,1-3H3,(H,24,27)(H,26,31).
What are the key properties of 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide?
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide has a molecular weight of 498.99 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 174219029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).