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

C18H15ClN4O4S2 — CID 4940444

IUPAC3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C18H15ClN4O4S2/c1-11-9-16(22-27-11)23-29(25,26)15-7-5-14(6-8-15)20-18(28)21-17(24)12-3-2-4-13(19)10-12/h2-10H,1H3,(H,22,23)(H2,20,21,24,28)
InChIKeySJIQTTYUMPPZDE-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.56
Rot. Bonds5

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

3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4940444) has the molecular formula C18H15ClN4O4S2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4940444
Molecular FormulaC18H15ClN4O4S2
Molecular Weight450.93 g/mol
Exact Mass450.02
IUPAC Name3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C18H15ClN4O4S2/c1-11-9-16(22-27-11)23-29(25,26)15-7-5-14(6-8-15)20-18(28)21-17(24)12-3-2-4-13(19)10-12/h2-10H,1H3,(H,22,23)(H2,20,21,24,28)
InChIKeySJIQTTYUMPPZDE-UHFFFAOYSA-N
XLogP3.56
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.56
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

N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140583
2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950384
2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 2374104
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 2730721
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
3-[(4-chlorophenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 7542035
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 2062431
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
N-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 27229043
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4940444) is 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)no1.
What is the InChIKey of 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SJIQTTYUMPPZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S2/c1-11-9-16(22-27-11)23-29(25,26)15-7-5-14(6-8-15)20-18(28)21-17(24)12-3-2-4-13(19)10-12/h2-10H,1H3,(H,22,23)(H2,20,21,24,28).
What are the key properties of 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 450.93 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).