methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate

C23H20F3NO3S2 — CID 10238861

IUPACmethyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1
InChIInChI=1S/C23H20F3NO3S2/c1-13-20(32-21(27-13)14-3-5-17(6-4-14)23(24,25)26)12-31-18-7-8-19-15(10-18)9-16(11-30-19)22(28)29-2/h3-8,10,16H,9,11-12H2,1-2H3
InChIKeyMPOCJMJQPVBPRF-UHFFFAOYSA-N
MW479.55 g/mol
LogP6.15
Rot. Bonds5

About methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate

methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 10238861) has the molecular formula C23H20F3NO3S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID10238861
Molecular FormulaC23H20F3NO3S2
Molecular Weight479.55 g/mol
Exact Mass479.08
IUPAC Namemethyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1
InChIInChI=1S/C23H20F3NO3S2/c1-13-20(32-21(27-13)14-3-5-17(6-4-14)23(24,25)26)12-31-18-7-8-19-15(10-18)9-16(11-30-19)22(28)29-2/h3-8,10,16H,9,11-12H2,1-2H3
InChIKeyMPOCJMJQPVBPRF-UHFFFAOYSA-N
XLogP6.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate (CID 10238861) is methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate is COC(=O)C1COc2ccc(SCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C)cc2C1.
What is the InChIKey of methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is MPOCJMJQPVBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S2/c1-13-20(32-21(27-13)14-3-5-17(6-4-14)23(24,25)26)12-31-18-7-8-19-15(10-18)9-16(11-30-19)22(28)29-2/h3-8,10,16H,9,11-12H2,1-2H3.
What are the key properties of methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate?
methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 10238861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).