methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate

C25H24N2O4S2 — CID 57008236

IUPACmethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3nccs3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C25H24N2O4S2/c1-31-23(28)16-19-5-3-6-21(15-19)25(33(2,29)30,22-7-4-12-26-22)17-18-8-10-20(11-9-18)24-27-13-14-32-24/h3-15,26H,16-17H2,1-2H3
InChIKeyMVKAWOLPAGCMAV-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.38
Rot. Bonds8

About methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate

methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate (PubChem CID 57008236) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate
PubChem CID57008236
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Namemethyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3nccs3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1
InChIInChI=1S/C25H24N2O4S2/c1-31-23(28)16-19-5-3-6-21(15-19)25(33(2,29)30,22-7-4-12-26-22)17-18-8-10-20(11-9-18)24-27-13-14-32-24/h3-15,26H,16-17H2,1-2H3
InChIKeyMVKAWOLPAGCMAV-UHFFFAOYSA-N
XLogP4.38
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[Pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
CID 10140611
ethyl 2-methyl-2-[2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propanoate
CID 25100140
Methyl 2-[3-[[methylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetate
CID 53923509
Methyl 2-[3-[[[4-(1,3-thiazol-2-yl)phenyl]methylamino]methyl]phenyl]acetate
CID 54167634
3-(3-{[(Pyridine-3-sulfonyl)-(4-thiazol-2-yl-benzyl)-amino]-methyl}-phenyl)-propionic acid methyl ester
CID 54202848
3-(3-{[(Pyridine-2-sulfonyl)-(4-thiazol-2-yl-benzyl)-amino]-methyl}-phenyl)-propionic acid methyl ester
CID 54566001
methyl 2-[3-[2-(4-benzylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57008480
2-[3-[2-(4-ethylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57015894
2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
CID 57020137
ethyl 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57036964
2-[3-[2-(4-butylphenyl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylsulfonylethyl]phenyl]acetic acid
CID 57048716
methyl 2-[3-[1-methylsulfonyl-2-[4-(2-phenylethylsulfanyl)phenyl]-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
CID 57059190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate (CID 57008236) is methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(Cc2ccc(-c3nccs3)cc2)(c2ccc[nH]2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate?
The InChIKey is MVKAWOLPAGCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-31-23(28)16-19-5-3-6-21(15-19)25(33(2,29)30,22-7-4-12-26-22)17-18-8-10-20(11-9-18)24-27-13-14-32-24/h3-15,26H,16-17H2,1-2H3.
What are the key properties of methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate?
methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate has a molecular weight of 480.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-methylsulfonyl-1-(1H-pyrrol-2-yl)-2-[4-(1,3-thiazol-2-yl)phenyl]ethyl]phenyl]acetate is sourced from PubChem (CID 57008236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).