[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate

C25H27N3O6S2 — CID 71549228

IUPAC[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
SMILESCOc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H27N3O6S2/c1-15-23(35-25(26-15)27-24(30)17-6-4-5-7-17)18-8-13-21(33-3)22(14-18)36(31,32)28-19-9-11-20(12-10-19)34-16(2)29/h8-14,17,28H,4-7H2,1-3H3,(H,26,27,30)
InChIKeyQLDMAYWZFXEJCB-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.98
Rot. Bonds8

About [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate

[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate (PubChem CID 71549228) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
PubChem CID71549228
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
SMILESCOc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H27N3O6S2/c1-15-23(35-25(26-15)27-24(30)17-6-4-5-7-17)18-8-13-21(33-3)22(14-18)36(31,32)28-19-9-11-20(12-10-19)34-16(2)29/h8-14,17,28H,4-7H2,1-3H3,(H,26,27,30)
InChIKeyQLDMAYWZFXEJCB-UHFFFAOYSA-N
XLogP4.98
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71550486
N-[5-[4-methoxy-3-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493829
N-[5-[3-[(2,6-dimethoxy-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493814
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 71549649
N-[5-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 78108205
N-[5-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493793
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
1-tert-butyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548663
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 123508032

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate?
The IUPAC name of [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate (CID 71549228) is [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate.
What is the SMILES notation for [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate?
The canonical SMILES for [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate is COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate?
The InChIKey is QLDMAYWZFXEJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-15-23(35-25(26-15)27-24(30)17-6-4-5-7-17)18-8-13-21(33-3)22(14-18)36(31,32)28-19-9-11-20(12-10-19)34-16(2)29/h8-14,17,28H,4-7H2,1-3H3,(H,26,27,30).
What are the key properties of [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate?
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate has a molecular weight of 529.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate is sourced from PubChem (CID 71549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).