3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

C25H23N3O4S — CID 1337004

IUPAC3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC)c4)ccc3o2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-30-19-11-8-16(9-12-19)24-27-21-15-18(10-13-22(21)32-24)26-25(33)28-23(29)17-6-5-7-20(14-17)31-4-2/h5-15H,3-4H2,1-2H3,(H2,26,28,29,33)
InChIKeyRULRQRYOWWNFKX-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.42
Rot. Bonds7

About 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide

3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (PubChem CID 1337004) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
PubChem CID1337004
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC)c4)ccc3o2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-30-19-11-8-16(9-12-19)24-27-21-15-18(10-13-22(21)32-24)26-25(33)28-23(29)17-6-5-7-20(14-17)31-4-2/h5-15H,3-4H2,1-2H3,(H2,26,28,29,33)
InChIKeyRULRQRYOWWNFKX-UHFFFAOYSA-N
XLogP5.42
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
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-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methyl-4-nitrobenzamide
CID 4502885
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
3-ethoxy-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]benzamide
CID 135718104
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-butoxybenzamide
CID 4631303
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide (CID 1337004) is 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(OCC)c4)ccc3o2)cc1.
What is the InChIKey of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
The InChIKey is RULRQRYOWWNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-30-19-11-8-16(9-12-19)24-27-21-15-18(10-13-22(21)32-24)26-25(33)28-23(29)17-6-5-7-20(14-17)31-4-2/h5-15H,3-4H2,1-2H3,(H2,26,28,29,33).
What are the key properties of 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide?
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1337004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).