5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid

C18H13ClF3N5O3S — CID 159585077

IUPAC5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12ClN5OS.C2HF3O2/c1-22-8-10(3-5-13(22)23)15-20-21-16(24-15)19-12-4-2-9-6-18-7-11(9)14(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H,19,21);(H,6,7)
InChIKeyZEXOGWQDYOXXLB-UHFFFAOYSA-N
MW471.85 g/mol
LogP3.87
Rot. Bonds3

About 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid

5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159585077) has the molecular formula C18H13ClF3N5O3S and a molecular weight of 471.85 g/mol. Its IUPAC name is 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID159585077
Molecular FormulaC18H13ClF3N5O3S
Molecular Weight471.85 g/mol
Exact Mass471.04
IUPAC Name5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H12ClN5OS.C2HF3O2/c1-22-8-10(3-5-13(22)23)15-20-21-16(24-15)19-12-4-2-9-6-18-7-11(9)14(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H,19,21);(H,6,7)
InChIKeyZEXOGWQDYOXXLB-UHFFFAOYSA-N
XLogP3.87
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
CID 148605297
N-[4-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 160679932
5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(methoxymethyl)-1-propan-2-ylpyridin-2-one;2,2,2-trifluoroacetic acid
CID 160726756
N-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-3-pyridinyl]acetamide
CID 122507541
3-[5-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-1-methyl-2-oxo-3-pyridinyl]-1,3-oxazolidin-2-one;2,2,2-trifluoroacetic acid
CID 162334005
3-chloro-1-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 55665946
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 945350
N-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)phenyl]acetamide
CID 122522580
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]-2-pyridinyl]-1,5-dimethylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 162336457
[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]phosphonic acid
CID 159358246
[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1-methyltetrazol-5-yl)phenyl]methanol
CID 122522630
tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
CID 160770524

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid (CID 159585077) is 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid is Cn1cc(-c2nnc(Nc3ccc4c(c3Cl)C=NC4)s2)ccc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZEXOGWQDYOXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS.C2HF3O2/c1-22-8-10(3-5-13(22)23)15-20-21-16(24-15)19-12-4-2-9-6-18-7-11(9)14(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H,19,21);(H,6,7).
What are the key properties of 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid?
5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-chloro-1H-isoindol-5-yl)amino]-1,3,4-thiadiazol-2-yl]-1-methylpyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159585077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).