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

C18H11BrClN3O2S — CID 1228716

IUPAC5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
SMILESCc1c(Cl)cccc1Nc1nc(O)c(C2=c3cc(Br)ccc3=NC2=O)s1
InChIInChI=1S/C18H11BrClN3O2S/c1-8-11(20)3-2-4-12(8)22-18-23-17(25)15(26-18)14-10-7-9(19)5-6-13(10)21-16(14)24/h2-7,25H,1H3,(H,22,23)
InChIKeyFGCCLBOPBQYKIB-UHFFFAOYSA-N
MW448.73 g/mol
LogP3.68
Rot. Bonds3

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

5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one (PubChem CID 1228716) has the molecular formula C18H11BrClN3O2S and a molecular weight of 448.73 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
PubChem CID1228716
Molecular FormulaC18H11BrClN3O2S
Molecular Weight448.73 g/mol
Exact Mass446.94
IUPAC Name5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one
SMILESCc1c(Cl)cccc1Nc1nc(O)c(C2=c3cc(Br)ccc3=NC2=O)s1
InChIInChI=1S/C18H11BrClN3O2S/c1-8-11(20)3-2-4-12(8)22-18-23-17(25)15(26-18)14-10-7-9(19)5-6-13(10)21-16(14)24/h2-7,25H,1H3,(H,22,23)
InChIKeyFGCCLBOPBQYKIB-UHFFFAOYSA-N
XLogP3.68
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one (CID 1228716) is 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one is Cc1c(Cl)cccc1Nc1nc(O)c(C2=c3cc(Br)ccc3=NC2=O)s1.
What is the InChIKey of 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is FGCCLBOPBQYKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3O2S/c1-8-11(20)3-2-4-12(8)22-18-23-17(25)15(26-18)14-10-7-9(19)5-6-13(10)21-16(14)24/h2-7,25H,1H3,(H,22,23).
What are the key properties of 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 448.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(3-chloro-2-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 1228716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).