1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C19H12ClN3O4S — CID 59263410

IUPAC1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2nnc(Cl)s2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H12ClN3O4S/c20-18-22-21-16(28-18)7-23-12-4-2-1-3-10(12)19(17(23)24)8-25-13-6-15-14(5-11(13)19)26-9-27-15/h1-6H,7-9H2
InChIKeyRDOOPPPVWNCVGI-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.15
Rot. Bonds2

About 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 59263410) has the molecular formula C19H12ClN3O4S and a molecular weight of 413.84 g/mol. Its IUPAC name is 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID59263410
Molecular FormulaC19H12ClN3O4S
Molecular Weight413.84 g/mol
Exact Mass413.02
IUPAC Name1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2nnc(Cl)s2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C19H12ClN3O4S/c20-18-22-21-16(28-18)7-23-12-4-2-1-3-10(12)19(17(23)24)8-25-13-6-15-14(5-11(13)19)26-9-27-15/h1-6H,7-9H2
InChIKeyRDOOPPPVWNCVGI-UHFFFAOYSA-N
XLogP3.15
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(thiophen-2-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263336
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
1'-[(6-methyl-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
CID 66642329
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445
1'-[[5-(2-chlorophenyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263532
1'-[(6-oxo-1H-pyridin-3-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263375
1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263511
N-(3,5-dichlorophenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641991
1'-[(1-methyl-6-oxo-3-pyridinyl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263496
(8S)-1'-(pyrimidin-2-ylmethyl)spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 59352095

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 59263410) is 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(Cc2nnc(Cl)s2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is RDOOPPPVWNCVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4S/c20-18-22-21-16(28-18)7-23-12-4-2-1-3-10(12)19(17(23)24)8-25-13-6-15-14(5-11(13)19)26-9-27-15/h1-6H,7-9H2.
What are the key properties of 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 413.84 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 59263410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).