2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C18H14ClFN4O4S2 — CID 2374104

IUPAC2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1
InChIInChI=1S/C18H14ClFN4O4S2/c1-10-8-16(23-28-10)24-30(26,27)13-5-3-12(4-6-13)21-18(29)22-17(25)14-7-2-11(20)9-15(14)19/h2-9H,1H3,(H,23,24)(H2,21,22,25,29)
InChIKeySSDJSVUCSKOFJE-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 2374104) has the molecular formula C18H14ClFN4O4S2 and a molecular weight of 468.92 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID2374104
Molecular FormulaC18H14ClFN4O4S2
Molecular Weight468.92 g/mol
Exact Mass468.01
IUPAC Name2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1
InChIInChI=1S/C18H14ClFN4O4S2/c1-10-8-16(23-28-10)24-30(26,27)13-5-3-12(4-6-13)21-18(29)22-17(25)14-7-2-11(20)9-15(14)19/h2-9H,1H3,(H,23,24)(H2,21,22,25,29)
InChIKeySSDJSVUCSKOFJE-UHFFFAOYSA-N
XLogP3.70
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950384
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 2730721
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
2,4-dichloro-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4934093
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
2,4-dichloro-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3520706
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
2,6-dimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1181025
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 2374104) is 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3Cl)cc2)no1.
What is the InChIKey of 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SSDJSVUCSKOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4S2/c1-10-8-16(23-28-10)24-30(26,27)13-5-3-12(4-6-13)21-18(29)22-17(25)14-7-2-11(20)9-15(14)19/h2-9H,1H3,(H,23,24)(H2,21,22,25,29).
What are the key properties of 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 468.92 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2374104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).