2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol

C19H26N4O4S2 — CID 67490238

IUPAC2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol
SMILESCn1c(C2=NCC(CN3CCS(=O)(=O)CC3)S2)cc2cc(OCCO)cc(N)c21
InChIInChI=1S/C19H26N4O4S2/c1-22-17(9-13-8-14(27-5-4-24)10-16(20)18(13)22)19-21-11-15(28-19)12-23-2-6-29(25,26)7-3-23/h8-10,15,24H,2-7,11-12,20H2,1H3
InChIKeyASCHWDMXQXZJAK-UHFFFAOYSA-N
MW438.58 g/mol
LogP0.72
Rot. Bonds6

About 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol

2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol (PubChem CID 67490238) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol.

Molecular Properties

Compound Name2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol
PubChem CID67490238
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol
SMILESCn1c(C2=NCC(CN3CCS(=O)(=O)CC3)S2)cc2cc(OCCO)cc(N)c21
InChIInChI=1S/C19H26N4O4S2/c1-22-17(9-13-8-14(27-5-4-24)10-16(20)18(13)22)19-21-11-15(28-19)12-23-2-6-29(25,26)7-3-23/h8-10,15,24H,2-7,11-12,20H2,1H3
InChIKeyASCHWDMXQXZJAK-UHFFFAOYSA-N
XLogP0.72
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol?
The IUPAC name of 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol (CID 67490238) is 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol.
What is the SMILES notation for 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol?
The canonical SMILES for 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol is Cn1c(C2=NCC(CN3CCS(=O)(=O)CC3)S2)cc2cc(OCCO)cc(N)c21.
What is the InChIKey of 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol?
The InChIKey is ASCHWDMXQXZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-22-17(9-13-8-14(27-5-4-24)10-16(20)18(13)22)19-21-11-15(28-19)12-23-2-6-29(25,26)7-3-23/h8-10,15,24H,2-7,11-12,20H2,1H3.
What are the key properties of 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol?
2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol has a molecular weight of 438.58 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-2-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl]-1-methylindol-5-yl]oxyethanol is sourced from PubChem (CID 67490238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).