3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane

C16H18ClN3O2S2 — CID 177228555

IUPAC3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane
SMILESCC.OC1(c2cnc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1
InChIInChI=1S/C14H12ClN3O2S2.C2H6/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-13-17-5-11(21-13)14(19)6-20-7-14;1-2/h1-5,16,18-19H,6-7H2;1-2H3
InChIKeyBABLVJGJWBMWIS-UHFFFAOYSA-N
MW383.93 g/mol
LogP4.64
Rot. Bonds4

About 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane

3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane (PubChem CID 177228555) has the molecular formula C16H18ClN3O2S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane.

Molecular Properties

Compound Name3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane
PubChem CID177228555
Molecular FormulaC16H18ClN3O2S2
Molecular Weight383.93 g/mol
Exact Mass383.05
IUPAC Name3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane
SMILESCC.OC1(c2cnc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1
InChIInChI=1S/C14H12ClN3O2S2.C2H6/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-13-17-5-11(21-13)14(19)6-20-7-14;1-2/h1-5,16,18-19H,6-7H2;1-2H3
InChIKeyBABLVJGJWBMWIS-UHFFFAOYSA-N
XLogP4.64
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane?
The IUPAC name of 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane (CID 177228555) is 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane.
What is the SMILES notation for 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane?
The canonical SMILES for 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane is CC.OC1(c2cnc(SNc3cccc4c(Cl)c[nH]c34)s2)COC1.
What is the InChIKey of 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane?
The InChIKey is BABLVJGJWBMWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S2.C2H6/c15-9-4-16-12-8(9)2-1-3-10(12)18-22-13-17-5-11(21-13)14(19)6-20-7-14;1-2/h1-5,16,18-19H,6-7H2;1-2H3.
What are the key properties of 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane?
3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane has a molecular weight of 383.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-1H-indol-7-yl)amino]sulfanyl-1,3-thiazol-5-yl]oxetan-3-ol;ethane is sourced from PubChem (CID 177228555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).