[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

C22H18F2N4O5S — CID 145021032

IUPAC[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
SMILESCC(=O)Oc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1OCCCN1C2=O
InChIInChI=1S/C22H18F2N4O5S/c1-11(29)33-20-18-22(31)28-5-2-6-32-17(28)10-27(18)9-14(19(20)30)21-26-25-16(34-21)7-12-3-4-13(23)8-15(12)24/h3-4,8-9,17H,2,5-7,10H2,1H3
InChIKeyNRODOUZAVQPUJZ-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.36
Rot. Bonds4

About [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate

[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (PubChem CID 145021032) has the molecular formula C22H18F2N4O5S and a molecular weight of 488.47 g/mol. Its IUPAC name is [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.

Molecular Properties

Compound Name[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
PubChem CID145021032
Molecular FormulaC22H18F2N4O5S
Molecular Weight488.47 g/mol
Exact Mass488.10
IUPAC Name[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate
SMILESCC(=O)Oc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1OCCCN1C2=O
InChIInChI=1S/C22H18F2N4O5S/c1-11(29)33-20-18-22(31)28-5-2-6-32-17(28)10-27(18)9-14(19(20)30)21-26-25-16(34-21)7-12-3-4-13(23)8-15(12)24/h3-4,8-9,17H,2,5-7,10H2,1H3
InChIKeyNRODOUZAVQPUJZ-UHFFFAOYSA-N
XLogP2.36
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate with MolForge

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Related Compounds

(5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255357
(3S,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-(methoxymethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255869
(10S,15R)-6-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 130255821
(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255186
(3S,5R,7R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;hydrochloride
CID 162318827
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
(3S,4R,6S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130255376
(3S,5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130314657
(3R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086787
(4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086776
(1R,10R)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258916
(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258915

Frequently Asked Questions

What is the IUPAC name of [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?
The IUPAC name of [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate (CID 145021032) is [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate.
What is the SMILES notation for [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?
The canonical SMILES for [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is CC(=O)Oc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)CC1OCCCN1C2=O.
What is the InChIKey of [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?
The InChIKey is NRODOUZAVQPUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5S/c1-11(29)33-20-18-22(31)28-5-2-6-32-17(28)10-27(18)9-14(19(20)30)21-26-25-16(34-21)7-12-3-4-13(23)8-15(12)24/h3-4,8-9,17H,2,5-7,10H2,1H3.
What are the key properties of [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate?
[13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate has a molecular weight of 488.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] acetate is sourced from PubChem (CID 145021032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).