methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

C24H20N2O4S — CID 60531381

IUPACmethyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20N2O4S/c1-15(24(28)29-2)31-21-10-6-3-7-18(21)22(27)25-17-13-11-16(12-14-17)23-26-19-8-4-5-9-20(19)30-23/h3-15H,1-2H3,(H,25,27)
InChIKeyTYEDUNUIQQXCKZ-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.40
Rot. Bonds6

About methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 60531381) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID60531381
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Namemethyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20N2O4S/c1-15(24(28)29-2)31-21-10-6-3-7-18(21)22(27)25-17-13-11-16(12-14-17)23-26-19-8-4-5-9-20(19)30-23/h3-15H,1-2H3,(H,25,27)
InChIKeyTYEDUNUIQQXCKZ-UHFFFAOYSA-N
XLogP5.40
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
methyl 2-[2-[[4-(benzimidazol-1-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 60528401
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 2281557
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21171071
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
2-methyl-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5229080
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774
N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-iodofuran-2-carboxamide
CID 15999485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate (CID 60531381) is methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is TYEDUNUIQQXCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15(24(28)29-2)31-21-10-6-3-7-18(21)22(27)25-17-13-11-16(12-14-17)23-26-19-8-4-5-9-20(19)30-23/h3-15H,1-2H3,(H,25,27).
What are the key properties of methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 432.50 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 60531381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).