4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione

C23H27N5O4S3 — CID 163900317

IUPAC4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione
SMILESNc1cc(OC(CO)c2cc[nH]c(=S)c2)cc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12
InChIInChI=1S/C23H27N5O4S3/c24-18-10-16(32-20(13-29)14-1-2-25-21(33)9-14)7-15-8-19(27-22(15)18)23-26-11-17(34-23)12-28-3-5-35(30,31)6-4-28/h1-2,7-10,17,20,27,29H,3-6,11-13,24H2,(H,25,33)
InChIKeyQJGHLBWIHYIOSL-UHFFFAOYSA-N
MW533.70 g/mol
LogP2.51
Rot. Bonds7

About 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione

4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione (PubChem CID 163900317) has the molecular formula C23H27N5O4S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione
PubChem CID163900317
Molecular FormulaC23H27N5O4S3
Molecular Weight533.70 g/mol
Exact Mass533.12
IUPAC Name4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione
SMILESNc1cc(OC(CO)c2cc[nH]c(=S)c2)cc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12
InChIInChI=1S/C23H27N5O4S3/c24-18-10-16(32-20(13-29)14-1-2-25-21(33)9-14)7-15-8-19(27-22(15)18)23-26-11-17(34-23)12-28-3-5-35(30,31)6-4-28/h1-2,7-10,17,20,27,29H,3-6,11-13,24H2,(H,25,33)
InChIKeyQJGHLBWIHYIOSL-UHFFFAOYSA-N
XLogP2.51
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione?
The IUPAC name of 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione (CID 163900317) is 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione.
What is the SMILES notation for 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione?
The canonical SMILES for 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione is Nc1cc(OC(CO)c2cc[nH]c(=S)c2)cc2cc(C3=NCC(CN4CCS(=O)(=O)CC4)S3)[nH]c12.
What is the InChIKey of 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione?
The InChIKey is QJGHLBWIHYIOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S3/c24-18-10-16(32-20(13-29)14-1-2-25-21(33)9-14)7-15-8-19(27-22(15)18)23-26-11-17(34-23)12-28-3-5-35(30,31)6-4-28/h1-2,7-10,17,20,27,29H,3-6,11-13,24H2,(H,25,33).
What are the key properties of 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione?
4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione has a molecular weight of 533.70 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-5-yl]oxy]-2-hydroxyethyl]-1H-pyridine-2-thione is sourced from PubChem (CID 163900317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).