[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate

C36H22F6N8S2 — CID 163509918

IUPAC[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(C(F)(F)F)c2)n1)C1C=Cc2ccc(-c3nnc(-c4cccc(-c5cccc(C(F)(F)F)c5)n4)s3)nc2N1
InChIInChI=1S/C36H22F6N8S2/c37-35(38,39)22-7-1-5-20(17-22)24-9-3-11-26(45-24)30(43)51-31(44)27-15-13-19-14-16-29(48-32(19)47-27)34-50-49-33(52-34)28-12-4-10-25(46-28)21-6-2-8-23(18-21)36(40,41)42/h1-18,27,43-44H,(H,47,48)/b43-30+,44-31-
InChIKeyRPTIYTQEXQMXMQ-NBZQXDATSA-N
MW744.75 g/mol
LogP9.97
Rot. Bonds6

About [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate

[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate (PubChem CID 163509918) has the molecular formula C36H22F6N8S2 and a molecular weight of 744.75 g/mol. Its IUPAC name is [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate.

Molecular Properties

Compound Name[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate
PubChem CID163509918
Molecular FormulaC36H22F6N8S2
Molecular Weight744.75 g/mol
Exact Mass744.13
IUPAC Name[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(C(F)(F)F)c2)n1)C1C=Cc2ccc(-c3nnc(-c4cccc(-c5cccc(C(F)(F)F)c5)n4)s3)nc2N1
InChIInChI=1S/C36H22F6N8S2/c37-35(38,39)22-7-1-5-20(17-22)24-9-3-11-26(45-24)30(43)51-31(44)27-15-13-19-14-16-29(48-32(19)47-27)34-50-49-33(52-34)28-12-4-10-25(46-28)21-6-2-8-23(18-21)36(40,41)42/h1-18,27,43-44H,(H,47,48)/b43-30+,44-31-
InChIKeyRPTIYTQEXQMXMQ-NBZQXDATSA-N
XLogP9.97
TPSA124.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate?
The IUPAC name of [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate (CID 163509918) is [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate.
What is the SMILES notation for [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate?
The canonical SMILES for [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(C(F)(F)F)c2)n1)C1C=Cc2ccc(-c3nnc(-c4cccc(-c5cccc(C(F)(F)F)c5)n4)s3)nc2N1.
What is the InChIKey of [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate?
The InChIKey is RPTIYTQEXQMXMQ-NBZQXDATSA-N. The full InChI is InChI=1S/C36H22F6N8S2/c37-35(38,39)22-7-1-5-20(17-22)24-9-3-11-26(45-24)30(43)51-31(44)27-15-13-19-14-16-29(48-32(19)47-27)34-50-49-33(52-34)28-12-4-10-25(46-28)21-6-2-8-23(18-21)36(40,41)42/h1-18,27,43-44H,(H,47,48)/b43-30+,44-31-.
What are the key properties of [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate?
[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate has a molecular weight of 744.75 g/mol, XLogP of 9.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate is sourced from PubChem (CID 163509918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).