S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate

C23H19NO4S — CID 142883774

IUPACS-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate
SMILESCOc1ccc(-c2cccc(Oc3ccc(/C=C(/C=O)SC(N)=O)cc3)c2)cc1
InChIInChI=1S/C23H19NO4S/c1-27-19-11-7-17(8-12-19)18-3-2-4-21(14-18)28-20-9-5-16(6-10-20)13-22(15-25)29-23(24)26/h2-15H,1H3,(H2,24,26)/b22-13-
InChIKeyIWNPGPNAHJYMEI-XKZIYDEJSA-N
MW405.48 g/mol
LogP5.51
Rot. Bonds7

About S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate

S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate (PubChem CID 142883774) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate.

Molecular Properties

Compound NameS-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate
PubChem CID142883774
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC NameS-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate
SMILESCOc1ccc(-c2cccc(Oc3ccc(/C=C(/C=O)SC(N)=O)cc3)c2)cc1
InChIInChI=1S/C23H19NO4S/c1-27-19-11-7-17(8-12-19)18-3-2-4-21(14-18)28-20-9-5-16(6-10-20)13-22(15-25)29-23(24)26/h2-15H,1H3,(H2,24,26)/b22-13-
InChIKeyIWNPGPNAHJYMEI-XKZIYDEJSA-N
XLogP5.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate?
The IUPAC name of S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate (CID 142883774) is S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate.
What is the SMILES notation for S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate?
The canonical SMILES for S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate is COc1ccc(-c2cccc(Oc3ccc(/C=C(/C=O)SC(N)=O)cc3)c2)cc1.
What is the InChIKey of S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate?
The InChIKey is IWNPGPNAHJYMEI-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-27-19-11-7-17(8-12-19)18-3-2-4-21(14-18)28-20-9-5-16(6-10-20)13-22(15-25)29-23(24)26/h2-15H,1H3,(H2,24,26)/b22-13-.
What are the key properties of S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate?
S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate has a molecular weight of 405.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-[4-[3-(4-methoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-en-2-yl] carbamothioate is sourced from PubChem (CID 142883774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).