(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide

C18H16N2O4S — CID 68946902

IUPAC(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(CS/C(=C/c2ccc3oc(=O)[nH]c3c2)C(N)=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-13-5-2-11(3-6-13)10-25-16(17(19)21)9-12-4-7-15-14(8-12)20-18(22)24-15/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)/b16-9+
InChIKeyNDKKNOFLAMVTPX-CXUHLZMHSA-N
MW356.40 g/mol
LogP2.89
Rot. Bonds6

About (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 68946902) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID68946902
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOc1ccc(CS/C(=C/c2ccc3oc(=O)[nH]c3c2)C(N)=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-13-5-2-11(3-6-13)10-25-16(17(19)21)9-12-4-7-15-14(8-12)20-18(22)24-15/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)/b16-9+
InChIKeyNDKKNOFLAMVTPX-CXUHLZMHSA-N
XLogP2.89
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide (CID 68946902) is (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide is COc1ccc(CS/C(=C/c2ccc3oc(=O)[nH]c3c2)C(N)=O)cc1.
What is the InChIKey of (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is NDKKNOFLAMVTPX-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-13-5-2-11(3-6-13)10-25-16(17(19)21)9-12-4-7-15-14(8-12)20-18(22)24-15/h2-9H,10H2,1H3,(H2,19,21)(H,20,22)/b16-9+.
What are the key properties of (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 356.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-methoxyphenyl)methylsulfanyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 68946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).