4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one

C29H30N4O4S — CID 91333946

IUPAC4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CNc1ccc(Oc2ccc3nc(C(C)Oc4ccc(Cc5sc(=O)[nH]c5O)cc4)[nH]c3c2)cc1
InChIInChI=1S/C29H30N4O4S/c1-17(2)16-30-20-6-10-22(11-7-20)37-23-12-13-24-25(15-23)32-27(31-24)18(3)36-21-8-4-19(5-9-21)14-26-28(34)33-29(35)38-26/h4-13,15,17-18,30,34H,14,16H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyXOYFCZOMGHYMBU-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.61
Rot. Bonds10

About 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 91333946) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
PubChem CID91333946
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)CNc1ccc(Oc2ccc3nc(C(C)Oc4ccc(Cc5sc(=O)[nH]c5O)cc4)[nH]c3c2)cc1
InChIInChI=1S/C29H30N4O4S/c1-17(2)16-30-20-6-10-22(11-7-20)37-23-12-13-24-25(15-23)32-27(31-24)18(3)36-21-8-4-19(5-9-21)14-26-28(34)33-29(35)38-26/h4-13,15,17-18,30,34H,14,16H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyXOYFCZOMGHYMBU-UHFFFAOYSA-N
XLogP6.61
TPSA112.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one (CID 91333946) is 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one is CC(C)CNc1ccc(Oc2ccc3nc(C(C)Oc4ccc(Cc5sc(=O)[nH]c5O)cc4)[nH]c3c2)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is XOYFCZOMGHYMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-17(2)16-30-20-6-10-22(11-7-20)37-23-12-13-24-25(15-23)32-27(31-24)18(3)36-21-8-4-19(5-9-21)14-26-28(34)33-29(35)38-26/h4-13,15,17-18,30,34H,14,16H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 530.65 g/mol, XLogP of 6.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[1-[6-[4-(2-methylpropylamino)phenoxy]-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91333946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).