1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol

C27H25NO2S2 — CID 143821744

IUPAC1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol
SMILESCc1cc(SCc2sc(-c3ccc4ccccc4c3)nc2C)ccc1OCC(O)=C1CC1
InChIInChI=1S/C27H25NO2S2/c1-17-13-23(11-12-25(17)30-15-24(29)20-8-9-20)31-16-26-18(2)28-27(32-26)22-10-7-19-5-3-4-6-21(19)14-22/h3-7,10-14,29H,8-9,15-16H2,1-2H3
InChIKeySZDILWLYRRAQPD-UHFFFAOYSA-N
MW459.64 g/mol
LogP7.86
Rot. Bonds7

About 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol

1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol (PubChem CID 143821744) has the molecular formula C27H25NO2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol.

Molecular Properties

Compound Name1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol
PubChem CID143821744
Molecular FormulaC27H25NO2S2
Molecular Weight459.64 g/mol
Exact Mass459.13
IUPAC Name1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol
SMILESCc1cc(SCc2sc(-c3ccc4ccccc4c3)nc2C)ccc1OCC(O)=C1CC1
InChIInChI=1S/C27H25NO2S2/c1-17-13-23(11-12-25(17)30-15-24(29)20-8-9-20)31-16-26-18(2)28-27(32-26)22-10-7-19-5-3-4-6-21(19)14-22/h3-7,10-14,29H,8-9,15-16H2,1-2H3
InChIKeySZDILWLYRRAQPD-UHFFFAOYSA-N
XLogP7.86
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol?
The IUPAC name of 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol (CID 143821744) is 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol.
What is the SMILES notation for 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol?
The canonical SMILES for 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol is Cc1cc(SCc2sc(-c3ccc4ccccc4c3)nc2C)ccc1OCC(O)=C1CC1.
What is the InChIKey of 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol?
The InChIKey is SZDILWLYRRAQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2S2/c1-17-13-23(11-12-25(17)30-15-24(29)20-8-9-20)31-16-26-18(2)28-27(32-26)22-10-7-19-5-3-4-6-21(19)14-22/h3-7,10-14,29H,8-9,15-16H2,1-2H3.
What are the key properties of 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol?
1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol has a molecular weight of 459.64 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylidene-2-[2-methyl-4-[(4-methyl-2-naphthalen-2-yl-1,3-thiazol-5-yl)methylsulfanyl]phenoxy]ethanol is sourced from PubChem (CID 143821744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).