methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

C25H22F2N2O7S — CID 158920372

IUPACmethyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)c(F)c3)s2)c(=O)o1
InChIInChI=1S/C25H22F2N2O7S/c1-14(10-17-13-29-25(37-17)36-16-7-8-18(26)19(27)11-16)22(31)21-20(30)12-15(35-23(21)32)6-4-3-5-9-28-24(33)34-2/h5,7-13,30H,3-4,6H2,1-2H3,(H,28,33)/b9-5+,14-10?
InChIKeyHUKMVENYKYQJFB-DKVUJQLHSA-N
MW532.52 g/mol
LogP5.35
Rot. Bonds10

About methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (PubChem CID 158920372) has the molecular formula C25H22F2N2O7S and a molecular weight of 532.52 g/mol. Its IUPAC name is methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
PubChem CID158920372
Molecular FormulaC25H22F2N2O7S
Molecular Weight532.52 g/mol
Exact Mass532.11
IUPAC Namemethyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
SMILESCOC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)c(F)c3)s2)c(=O)o1
InChIInChI=1S/C25H22F2N2O7S/c1-14(10-17-13-29-25(37-17)36-16-7-8-18(26)19(27)11-16)22(31)21-20(30)12-15(35-23(21)32)6-4-3-5-9-28-24(33)34-2/h5,7-13,30H,3-4,6H2,1-2H3,(H,28,33)/b9-5+,14-10?
InChIKeyHUKMVENYKYQJFB-DKVUJQLHSA-N
XLogP5.35
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The IUPAC name of methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate (CID 158920372) is methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate.
What is the SMILES notation for methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The canonical SMILES for methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is COC(=O)N/C=C/CCCc1cc(O)c(C(=O)C(C)=Cc2cnc(Oc3ccc(F)c(F)c3)s2)c(=O)o1.
What is the InChIKey of methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
The InChIKey is HUKMVENYKYQJFB-DKVUJQLHSA-N. The full InChI is InChI=1S/C25H22F2N2O7S/c1-14(10-17-13-29-25(37-17)36-16-7-8-18(26)19(27)11-16)22(31)21-20(30)12-15(35-23(21)32)6-4-3-5-9-28-24(33)34-2/h5,7-13,30H,3-4,6H2,1-2H3,(H,28,33)/b9-5+,14-10?.
What are the key properties of methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate?
methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate has a molecular weight of 532.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate is sourced from PubChem (CID 158920372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).