4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate

C18H12N2O6S-2 — CID 8706622

IUPAC4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
SMILESCc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1
InChIInChI=1S/C18H14N2O6S/c1-9-7-11(16(21)22)3-5-13(9)14-6-4-12(26-14)8-15(17(23)24)27-18-20-19-10(2)25-18/h3-8H,1-2H3,(H,21,22)(H,23,24)/p-2/b15-8-
InChIKeyHHOVPTRONAKQFQ-NVNXTCNLSA-L
MW384.37 g/mol
LogP1.19
Rot. Bonds6

About 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate

4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate (PubChem CID 8706622) has the molecular formula C18H12N2O6S-2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
PubChem CID8706622
Molecular FormulaC18H12N2O6S-2
Molecular Weight384.37 g/mol
Exact Mass384.04
IUPAC Name4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
SMILESCc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1
InChIInChI=1S/C18H14N2O6S/c1-9-7-11(16(21)22)3-5-13(9)14-6-4-12(26-14)8-15(17(23)24)27-18-20-19-10(2)25-18/h3-8H,1-2H3,(H,21,22)(H,23,24)/p-2/b15-8-
InChIKeyHHOVPTRONAKQFQ-NVNXTCNLSA-L
XLogP1.19
TPSA132.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706233
4-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]benzoate
CID 8706619
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoate
CID 8706267
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658298
(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 124658323
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoate
CID 8706291
3-[5-[(Z)-2-carboxylato-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-2-methylbenzoate
CID 8606472
(Z)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methylphenyl)prop-2-enoate
CID 8706478
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706273
(E)-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706482
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-thiophen-2-ylprop-2-enoate
CID 8706424
4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
CID 6953179

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate (CID 8706622) is 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate is Cc1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)[O-])o1.
What is the InChIKey of 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is HHOVPTRONAKQFQ-NVNXTCNLSA-L. The full InChI is InChI=1S/C18H14N2O6S/c1-9-7-11(16(21)22)3-5-13(9)14-6-4-12(26-14)8-15(17(23)24)27-18-20-19-10(2)25-18/h3-8H,1-2H3,(H,21,22)(H,23,24)/p-2/b15-8-.
What are the key properties of 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate?
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 384.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 8706622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).