S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate

C27H30N2O5S2 — CID 23627073

IUPACS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIInChI=1S/C27H30N2O5S2/c1-15-11-18(13-21(24(15)32-4)26(30)35-6)20(9-8-10-23-29-28-17(3)34-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyKDHKEOADGZNCQK-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.08
Rot. Bonds9

About S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate

S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate (PubChem CID 23627073) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate
PubChem CID23627073
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC NameS-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate
SMILESCOc1c(C)cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC
InChIInChI=1S/C27H30N2O5S2/c1-15-11-18(13-21(24(15)32-4)26(30)35-6)20(9-8-10-23-29-28-17(3)34-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyKDHKEOADGZNCQK-UHFFFAOYSA-N
XLogP6.08
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate with MolForge

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Related Compounds

2-[5-(3,5-Dimethyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
CID 648707
S-methyl 5-[(Z)-1-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625031
S-methyl 5-[(Z)-1-(3-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625032
S-methyl 5-[(Z)-1-(4-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625033
S-methyl 5-[(E)-1-(4-cyanophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23625193
3-[(5-Methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-4-one
CID 72204286
S-methyl 5-[(Z)-1-(4-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzenecarbothioate
CID 23624699
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
CID 23626761
Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23626918
2-(5-Benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 652522
2-[[5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 854790
2-{[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 1076534

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The IUPAC name of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate (CID 23627073) is S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate.
What is the SMILES notation for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The canonical SMILES for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate is COc1c(C)cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc1C(=O)SC.
What is the InChIKey of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate?
The InChIKey is KDHKEOADGZNCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-15-11-18(13-21(24(15)32-4)26(30)35-6)20(9-8-10-23-29-28-17(3)34-23)19-12-16(2)25(33-5)22(14-19)27(31)36-7/h9,11-14H,8,10H2,1-7H3.
What are the key properties of S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate?
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate has a molecular weight of 526.68 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzenecarbothioate is sourced from PubChem (CID 23627073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).