3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one

C18H11BrClN3O2S — CID 1222309

IUPAC3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one
SMILESCc1c(Cl)ccc2c1=NC(=O)C=2c1sc(Nc2ccc(Br)cc2)nc1O
InChIInChI=1S/C18H11BrClN3O2S/c1-8-12(20)7-6-11-13(16(24)22-14(8)11)15-17(25)23-18(26-15)21-10-4-2-9(19)3-5-10/h2-7,25H,1H3,(H,21,23)
InChIKeyBGMCEYDGUIUBRI-UHFFFAOYSA-N
MW448.73 g/mol
LogP3.68
Rot. Bonds3

About 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one

3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one (PubChem CID 1222309) has the molecular formula C18H11BrClN3O2S and a molecular weight of 448.73 g/mol. Its IUPAC name is 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one.

Molecular Properties

Compound Name3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one
PubChem CID1222309
Molecular FormulaC18H11BrClN3O2S
Molecular Weight448.73 g/mol
Exact Mass446.94
IUPAC Name3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one
SMILESCc1c(Cl)ccc2c1=NC(=O)C=2c1sc(Nc2ccc(Br)cc2)nc1O
InChIInChI=1S/C18H11BrClN3O2S/c1-8-12(20)7-6-11-13(16(24)22-14(8)11)15-17(25)23-18(26-15)21-10-4-2-9(19)3-5-10/h2-7,25H,1H3,(H,21,23)
InChIKeyBGMCEYDGUIUBRI-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 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one?
The IUPAC name of 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one (CID 1222309) is 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one.
What is the SMILES notation for 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one?
The canonical SMILES for 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one is Cc1c(Cl)ccc2c1=NC(=O)C=2c1sc(Nc2ccc(Br)cc2)nc1O.
What is the InChIKey of 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one?
The InChIKey is BGMCEYDGUIUBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClN3O2S/c1-8-12(20)7-6-11-13(16(24)22-14(8)11)15-17(25)23-18(26-15)21-10-4-2-9(19)3-5-10/h2-7,25H,1H3,(H,21,23).
What are the key properties of 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one?
3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-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 3-[2-(4-bromoanilino)-4-hydroxy-1,3-thiazol-5-yl]-6-chloro-7-methylindol-2-one is sourced from PubChem (CID 1222309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).