3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

C18H16N4O5S2 — CID 3097481

IUPAC3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)no1
InChIInChI=1S/C18H16N4O5S2/c1-12-11-16(21-27-12)22-29(24,25)15-7-4-13(5-8-15)19-18(28)20-17(23)9-6-14-3-2-10-26-14/h2-11H,1H3,(H,21,22)(H2,19,20,23,28)
InChIKeyLSRRKNHVSTXMMN-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.90
Rot. Bonds6

About 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3097481) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
PubChem CID3097481
Molecular FormulaC18H16N4O5S2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Name3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)no1
InChIInChI=1S/C18H16N4O5S2/c1-12-11-16(21-27-12)22-29(24,25)15-7-4-13(5-8-15)19-18(28)20-17(23)9-6-14-3-2-10-26-14/h2-11H,1H3,(H,21,22)(H2,19,20,23,28)
InChIKeyLSRRKNHVSTXMMN-UHFFFAOYSA-N
XLogP2.90
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 2730721
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
3-(furan-2-yl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 3518953
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]-2-naphthalen-1-ylacetamide
CID 2062431
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 1072489

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide (CID 3097481) is 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)no1.
What is the InChIKey of 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is LSRRKNHVSTXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c1-12-11-16(21-27-12)22-29(24,25)15-7-4-13(5-8-15)19-18(28)20-17(23)9-6-14-3-2-10-26-14/h2-11H,1H3,(H,21,22)(H2,19,20,23,28).
What are the key properties of 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 432.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3097481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).