methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

C19H17NO4S — CID 77461111

IUPACmethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17NO4S/c1-22-15-9-7-13(8-10-15)11-14(18(21)23-2)12-25-19-20-16-5-3-4-6-17(16)24-19/h3-11H,12H2,1-2H3/b14-11+
InChIKeyUXZYMNCSDRVNKV-SDNWHVSQSA-N
MW355.42 g/mol
LogP4.19
Rot. Bonds6

About methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate

methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 77461111) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID77461111
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc2ccccc2o1
InChIInChI=1S/C19H17NO4S/c1-22-15-9-7-13(8-10-15)11-14(18(21)23-2)12-25-19-20-16-5-3-4-6-17(16)24-19/h3-11H,12H2,1-2H3/b14-11+
InChIKeyUXZYMNCSDRVNKV-SDNWHVSQSA-N
XLogP4.19
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate (CID 77461111) is methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OC)cc1)CSc1nc2ccccc2o1.
What is the InChIKey of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is UXZYMNCSDRVNKV-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-22-15-9-7-13(8-10-15)11-14(18(21)23-2)12-25-19-20-16-5-3-4-6-17(16)24-19/h3-11H,12H2,1-2H3/b14-11+.
What are the key properties of methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate?
methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 355.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 77461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).