(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid

C20H20N2O4S — CID 8706175

IUPAC(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)o1
InChIInChI=1S/C20H20N2O4S/c1-4-18-21-22-20(26-18)27-17(19(23)24)11-15-14-8-6-5-7-13(14)9-10-16(15)25-12(2)3/h5-12H,4H2,1-3H3,(H,23,24)/b17-11-
InChIKeyOIRWUYOOEPPUAS-BOPFTXTBSA-N
MW384.46 g/mol
LogP4.79
Rot. Bonds7

About (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid

(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid (PubChem CID 8706175) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
PubChem CID8706175
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
SMILESCCc1nnc(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)o1
InChIInChI=1S/C20H20N2O4S/c1-4-18-21-22-20(26-18)27-17(19(23)24)11-15-14-8-6-5-7-13(14)9-10-16(15)25-12(2)3/h5-12H,4H2,1-3H3,(H,23,24)/b17-11-
InChIKeyOIRWUYOOEPPUAS-BOPFTXTBSA-N
XLogP4.79
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid (CID 8706175) is (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid is CCc1nnc(S/C(=C\c2c(OC(C)C)ccc3ccccc23)C(=O)O)o1.
What is the InChIKey of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
The InChIKey is OIRWUYOOEPPUAS-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-18-21-22-20(26-18)27-17(19(23)24)11-15-14-8-6-5-7-13(14)9-10-16(15)25-12(2)3/h5-12H,4H2,1-3H3,(H,23,24)/b17-11-.
What are the key properties of (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid?
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 8706175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).