2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

C21H20N4O3S2 — CID 71015196

IUPAC2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NS(=O)O)s1
InChIInChI=1S/C21H20N4O3S2/c1-12(2)28-19-13(11-22)5-3-8-17(19)21-24-23-20(29-21)16-7-4-6-15-14(16)9-10-18(15)25-30(26)27/h3-8,12,18,25H,9-10H2,1-2H3,(H,26,27)
InChIKeyBDRBTUABPYLZGW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.24
Rot. Bonds6

About 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (PubChem CID 71015196) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
PubChem CID71015196
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NS(=O)O)s1
InChIInChI=1S/C21H20N4O3S2/c1-12(2)28-19-13(11-22)5-3-8-17(19)21-24-23-20(29-21)16-7-4-6-15-14(16)9-10-18(15)25-30(26)27/h3-8,12,18,25H,9-10H2,1-2H3,(H,26,27)
InChIKeyBDRBTUABPYLZGW-UHFFFAOYSA-N
XLogP4.24
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (CID 71015196) is 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is CC(C)Oc1c(C#N)cccc1-c1nnc(-c2cccc3c2CCC3NS(=O)O)s1.
What is the InChIKey of 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The InChIKey is BDRBTUABPYLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12(2)28-19-13(11-22)5-3-8-17(19)21-24-23-20(29-21)16-7-4-6-15-14(16)9-10-18(15)25-30(26)27/h3-8,12,18,25H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole has a molecular weight of 440.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-propan-2-yloxyphenyl)-5-[1-(sulfinoamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 71015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).