2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

C26H24N4O3S2 — CID 19318196

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2cc(C)on2)c2ccccc2)c1
InChIInChI=1S/C26H24N4O3S2/c1-17-15-23(30-33-17)29-25(31)24(18-9-4-3-5-10-18)35-20-12-8-11-19(16-20)27-26(34)28-21-13-6-7-14-22(21)32-2/h3-16,24H,1-2H3,(H2,27,28,34)(H,29,30,31)
InChIKeyKULIBQVTBLTRHE-UHFFFAOYSA-N
MW504.64 g/mol
LogP6.27
Rot. Bonds8

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (PubChem CID 19318196) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
PubChem CID19318196
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2cc(C)on2)c2ccccc2)c1
InChIInChI=1S/C26H24N4O3S2/c1-17-15-23(30-33-17)29-25(31)24(18-9-4-3-5-10-18)35-20-12-8-11-19(16-20)27-26(34)28-21-13-6-7-14-22(21)32-2/h3-16,24H,1-2H3,(H2,27,28,34)(H,29,30,31)
InChIKeyKULIBQVTBLTRHE-UHFFFAOYSA-N
XLogP6.27
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.27
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-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317051
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19316164
4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 19317859
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367
N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321598
N-(2,3-dimethylphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide (CID 19318196) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is COc1ccccc1NC(=S)Nc1cccc(SC(C(=O)Nc2cc(C)on2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
The InChIKey is KULIBQVTBLTRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-17-15-23(30-33-17)29-25(31)24(18-9-4-3-5-10-18)35-20-12-8-11-19(16-20)27-26(34)28-21-13-6-7-14-22(21)32-2/h3-16,24H,1-2H3,(H2,27,28,34)(H,29,30,31).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide has a molecular weight of 504.64 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide is sourced from PubChem (CID 19318196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).