N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide

C24H20FN3O3S — CID 4045949

IUPACN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)cc(C)c3O)nc2c1
InChIInChI=1S/C24H20FN3O3S/c1-3-14-7-8-20-19(10-14)27-23(31-20)18-12-17(9-13(2)21(18)29)26-24(32)28-22(30)15-5-4-6-16(25)11-15/h4-12,29H,3H2,1-2H3,(H2,26,28,30,32)
InChIKeyNKVPKSRYHAFQSQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.34
Rot. Bonds4

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide (PubChem CID 4045949) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
PubChem CID4045949
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)cc(C)c3O)nc2c1
InChIInChI=1S/C24H20FN3O3S/c1-3-14-7-8-20-19(10-14)27-23(31-20)18-12-17(9-13(2)21(18)29)26-24(32)28-22(30)15-5-4-6-16(25)11-15/h4-12,29H,3H2,1-2H3,(H2,26,28,30,32)
InChIKeyNKVPKSRYHAFQSQ-UHFFFAOYSA-N
XLogP5.34
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 137066818
5-(4-chlorophenyl)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 4567355
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280563
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-iodobenzamide
CID 137066979
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 135718037
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 135718017

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide (CID 4045949) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccc(F)c4)cc(C)c3O)nc2c1.
What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is NKVPKSRYHAFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-3-14-7-8-20-19(10-14)27-23(31-20)18-12-17(9-13(2)21(18)29)26-24(32)28-22(30)15-5-4-6-16(25)11-15/h4-12,29H,3H2,1-2H3,(H2,26,28,30,32).
What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide?
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide has a molecular weight of 449.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 4045949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).