4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one

C19H17Cl2N3OS — CID 123579370

IUPAC4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one
SMILESCC1(C)c2cc(Cl)ccc2N(CCc2ns[nH]c2=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17Cl2N3OS/c1-19(2)13-9-11(20)3-5-16(13)24(8-7-15-18(25)23-26-22-15)17-6-4-12(21)10-14(17)19/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)
InChIKeyMJSSFOUTMRLMSA-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.16
Rot. Bonds3

About 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one

4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one (PubChem CID 123579370) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one
PubChem CID123579370
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one
SMILESCC1(C)c2cc(Cl)ccc2N(CCc2ns[nH]c2=O)c2ccc(Cl)cc21
InChIInChI=1S/C19H17Cl2N3OS/c1-19(2)13-9-11(20)3-5-16(13)24(8-7-15-18(25)23-26-22-15)17-6-4-12(21)10-14(17)19/h3-6,9-10H,7-8H2,1-2H3,(H,23,25)
InChIKeyMJSSFOUTMRLMSA-UHFFFAOYSA-N
XLogP5.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-7,9,9-trimethyl-10-[2-(2H-tetrazol-5-yl)ethyl]acridine
CID 118697800
5-chloro-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-(2-phenylethyl)indol-2-one
CID 2945553
(E)-6-(2,7-dichloro-9,9-dimethylacridin-10-yl)-4-iminohex-2-en-3-ol
CID 144748718
2-chloro-7,9-dimethyl-10-[2-(2H-tetrazol-5-yl)ethyl]acridin-9-amine
CID 118697840
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53057389
2-[(4R)-5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 160820013
2-(5'-chloro-1-ethyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 147100074
5,5'-dichloro-1'-methylspiro[3H-1,3-benzothiazole-2,3'-indole]-2'-one
CID 155813012
2-(5-chloro-3,3-dimethyl-2-oxoindol-1-yl)-N-(2,4-difluorophenyl)acetamide
CID 53057392
2-[(4R)-5'-chloro-1-[2-(3-chlorophenyl)ethyl]-3-methyl-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902747
1-benzyl-5-chloro-1'-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]spiro[indole-3,3'-pyrrolidine]-2,2',5'-trione
CID 44530426
2-(5'-chloro-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl)acetic acid
CID 67497807

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one (CID 123579370) is 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one is CC1(C)c2cc(Cl)ccc2N(CCc2ns[nH]c2=O)c2ccc(Cl)cc21.
What is the InChIKey of 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one?
The InChIKey is MJSSFOUTMRLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c1-19(2)13-9-11(20)3-5-16(13)24(8-7-15-18(25)23-26-22-15)17-6-4-12(21)10-14(17)19/h3-6,9-10H,7-8H2,1-2H3,(H,23,25).
What are the key properties of 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one?
4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one has a molecular weight of 406.34 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,7-dichloro-9,9-dimethylacridin-10-yl)ethyl]-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 123579370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).