(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one

C17H11FN4O2S2 — CID 162395540

IUPAC(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one
SMILESCOc1ccccc1Sc1nnc(/N=C2\C(=O)Nc3ccc(F)cc32)s1
InChIInChI=1S/C17H11FN4O2S2/c1-24-12-4-2-3-5-13(12)25-17-22-21-16(26-17)20-14-10-8-9(18)6-7-11(10)19-15(14)23/h2-8H,1H3,(H,19,20,21,23)
InChIKeyAPUGWAWVYARDNW-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.91
Rot. Bonds4

About (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one

(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one (PubChem CID 162395540) has the molecular formula C17H11FN4O2S2 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one
PubChem CID162395540
Molecular FormulaC17H11FN4O2S2
Molecular Weight386.43 g/mol
Exact Mass386.03
IUPAC Name(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one
SMILESCOc1ccccc1Sc1nnc(/N=C2\C(=O)Nc3ccc(F)cc32)s1
InChIInChI=1S/C17H11FN4O2S2/c1-24-12-4-2-3-5-13(12)25-17-22-21-16(26-17)20-14-10-8-9(18)6-7-11(10)19-15(14)23/h2-8H,1H3,(H,19,20,21,23)
InChIKeyAPUGWAWVYARDNW-UHFFFAOYSA-N
XLogP3.91
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one?
The IUPAC name of (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one (CID 162395540) is (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one is COc1ccccc1Sc1nnc(/N=C2\C(=O)Nc3ccc(F)cc32)s1.
What is the InChIKey of (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one?
The InChIKey is APUGWAWVYARDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2S2/c1-24-12-4-2-3-5-13(12)25-17-22-21-16(26-17)20-14-10-8-9(18)6-7-11(10)19-15(14)23/h2-8H,1H3,(H,19,20,21,23).
What are the key properties of (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one?
(3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one has a molecular weight of 386.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-fluoro-3-[[5-(2-methoxyphenyl)sulfanyl-1,3,4-thiadiazol-2-yl]imino]-1H-indol-2-one is sourced from PubChem (CID 162395540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).