6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione

C21H18ClFN4O3S — CID 130255403

IUPAC6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)c(-c3nnc(Cc4cccc(Cl)c4F)s3)cn2CC2CCCCN12
InChIInChI=1S/C21H18ClFN4O3S/c22-14-6-3-4-11(16(14)23)8-15-24-25-20(31-15)13-10-26-9-12-5-1-2-7-27(12)21(30)17(26)19(29)18(13)28/h3-4,6,10,12,29H,1-2,5,7-9H2
InChIKeyCDVVPDZSGOTSGI-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.46
Rot. Bonds3

About 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione

6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione (PubChem CID 130255403) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Name6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
PubChem CID130255403
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)c(-c3nnc(Cc4cccc(Cl)c4F)s3)cn2CC2CCCCN12
InChIInChI=1S/C21H18ClFN4O3S/c22-14-6-3-4-11(16(14)23)8-15-24-25-20(31-15)13-10-26-9-12-5-1-2-7-27(12)21(30)17(26)19(29)18(13)28/h3-4,6,10,12,29H,1-2,5,7-9H2
InChIKeyCDVVPDZSGOTSGI-UHFFFAOYSA-N
XLogP3.46
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(16S)-6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-13-cyclopropyl-4-hydroxy-16-methyl-1,8,11,13-tetrazatricyclo[10.4.0.03,8]hexadeca-3,6,11-triene-2,5-dione
CID 145020924
(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
(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
(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
(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
(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
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
(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
(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione
CID 145020929
(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
(3S,6S)-4-cyclopropyl-12-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10-hydroxy-6-methyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255484

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The IUPAC name of 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione (CID 130255403) is 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione.
What is the SMILES notation for 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The canonical SMILES for 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione is O=C1c2c(O)c(=O)c(-c3nnc(Cc4cccc(Cl)c4F)s3)cn2CC2CCCCN12.
What is the InChIKey of 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The InChIKey is CDVVPDZSGOTSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c22-14-6-3-4-11(16(14)23)8-15-24-25-20(31-15)13-10-26-9-12-5-1-2-7-27(12)21(30)17(26)19(29)18(13)28/h3-4,6,10,12,29H,1-2,5,7-9H2.
What are the key properties of 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione has a molecular weight of 460.92 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3-chloro-2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione is sourced from PubChem (CID 130255403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).