5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one

C14H12BrN3O3S — CID 137004552

IUPAC5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(NCCCO)nc1O
InChIInChI=1S/C14H12BrN3O3S/c15-7-2-3-9-8(6-7)10(12(20)17-9)11-13(21)18-14(22-11)16-4-1-5-19/h2-3,6,19,21H,1,4-5H2,(H,16,18)
InChIKeyFNBQYNBGGCIBSK-UHFFFAOYSA-N
MW382.24 g/mol
LogP0.76
Rot. Bonds5

About 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one (PubChem CID 137004552) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one
PubChem CID137004552
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC Name5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one
SMILESO=C1N=c2ccc(Br)cc2=C1c1sc(NCCCO)nc1O
InChIInChI=1S/C14H12BrN3O3S/c15-7-2-3-9-8(6-7)10(12(20)17-9)11-13(21)18-14(22-11)16-4-1-5-19/h2-3,6,19,21H,1,4-5H2,(H,16,18)
InChIKeyFNBQYNBGGCIBSK-UHFFFAOYSA-N
XLogP0.76
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one (CID 137004552) is 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one is O=C1N=c2ccc(Br)cc2=C1c1sc(NCCCO)nc1O.
What is the InChIKey of 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is FNBQYNBGGCIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c15-7-2-3-9-8(6-7)10(12(20)17-9)11-13(21)18-14(22-11)16-4-1-5-19/h2-3,6,19,21H,1,4-5H2,(H,16,18).
What are the key properties of 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 382.24 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-hydroxy-2-(3-hydroxypropylamino)-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 137004552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).