2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid

C24H21N3O4S2 — CID 10140611

IUPAC2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H21N3O4S2/c28-23(29)14-19-3-1-4-20(13-19)17-27(33(30,31)22-5-2-10-25-15-22)16-18-6-8-21(9-7-18)24-26-11-12-32-24/h1-13,15H,14,16-17H2,(H,28,29)
InChIKeyVLJNZSKZDUHLTE-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.22
Rot. Bonds9

About 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid

2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid (PubChem CID 10140611) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
PubChem CID10140611
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H21N3O4S2/c28-23(29)14-19-3-1-4-20(13-19)17-27(33(30,31)22-5-2-10-25-15-22)16-18-6-8-21(9-7-18)24-26-11-12-32-24/h1-13,15H,14,16-17H2,(H,28,29)
InChIKeyVLJNZSKZDUHLTE-UHFFFAOYSA-N
XLogP4.22
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid (CID 10140611) is 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The InChIKey is VLJNZSKZDUHLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c28-23(29)14-19-3-1-4-20(13-19)17-27(33(30,31)22-5-2-10-25-15-22)16-18-6-8-21(9-7-18)24-26-11-12-32-24/h1-13,15H,14,16-17H2,(H,28,29).
What are the key properties of 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid has a molecular weight of 479.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 10140611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).