3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

C21H19N3O2S2 — CID 1353442

IUPAC3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCN(CC)c1ccc(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C21H19N3O2S2/c1-3-23(4-2)13-9-11-14(12-10-13)24-20(26)18(28-21(24)27)17-15-7-5-6-8-16(15)22-19(17)25/h5-12,26H,3-4H2,1-2H3
InChIKeyOXAJBCVSBHCQLF-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.18
Rot. Bonds5

About 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one

3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1353442) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
PubChem CID1353442
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one
SMILESCCN(CC)c1ccc(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)cc1
InChIInChI=1S/C21H19N3O2S2/c1-3-23(4-2)13-9-11-14(12-10-13)24-20(26)18(28-21(24)27)17-15-7-5-6-8-16(15)22-19(17)25/h5-12,26H,3-4H2,1-2H3
InChIKeyOXAJBCVSBHCQLF-UHFFFAOYSA-N
XLogP3.18
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one (CID 1353442) is 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is CCN(CC)c1ccc(-n2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)cc1.
What is the InChIKey of 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is OXAJBCVSBHCQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-3-23(4-2)13-9-11-14(12-10-13)24-20(26)18(28-21(24)27)17-15-7-5-6-8-16(15)22-19(17)25/h5-12,26H,3-4H2,1-2H3.
What are the key properties of 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one?
3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 409.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(diethylamino)phenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).