2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid

C24H28ClN3O2S — CID 69123674

IUPAC2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid
SMILESCCCCC1C(NCc2cccc(CC(=O)O)c2)CCN1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C24H28ClN3O2S/c1-2-3-7-21-19(26-15-17-6-4-5-16(12-17)13-23(29)30)10-11-28(21)24-27-20-9-8-18(25)14-22(20)31-24/h4-6,8-9,12,14,19,21,26H,2-3,7,10-11,13,15H2,1H3,(H,29,30)
InChIKeyXKBRPSSVCIWPNZ-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.50
Rot. Bonds9

About 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid

2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid (PubChem CID 69123674) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid
PubChem CID69123674
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid
SMILESCCCCC1C(NCc2cccc(CC(=O)O)c2)CCN1c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C24H28ClN3O2S/c1-2-3-7-21-19(26-15-17-6-4-5-16(12-17)13-23(29)30)10-11-28(21)24-27-20-9-8-18(25)14-22(20)31-24/h4-6,8-9,12,14,19,21,26H,2-3,7,10-11,13,15H2,1H3,(H,29,30)
InChIKeyXKBRPSSVCIWPNZ-UHFFFAOYSA-N
XLogP5.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[1-[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylamino]methyl]phenyl]acetic acid
CID 66658365
2-[3-[2-[[1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]ethoxy]phenyl]acetic acid
CID 141170355
methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]methyl]phenyl]acetate;methyl 2-[3-[[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]-ethylamino]methyl]phenyl]acetate
CID 157373743
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
CID 141170358
N-benzyl-1-(6-chloro-1,3-benzothiazol-2-yl)-N-ethylpiperidin-4-amine
CID 174571089
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
2-[3-[[(3R)-3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylcyclohexa-1,5-dien-1-yl]acetic acid
CID 71083377
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4609437
2-[3-[2-[1-(6-iodo-1,3-benzothiazol-2-yl)piperidin-4-yl]ethylsulfanyl]phenyl]acetic acid
CID 71083390
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylethanone
CID 16849457
but-2-enedioic acid;6-chloro-2-piperazin-1-yl-1,3-benzothiazole
CID 68654648

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid (CID 69123674) is 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid is CCCCC1C(NCc2cccc(CC(=O)O)c2)CCN1c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is XKBRPSSVCIWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-2-3-7-21-19(26-15-17-6-4-5-16(12-17)13-23(29)30)10-11-28(21)24-27-20-9-8-18(25)14-22(20)31-24/h4-6,8-9,12,14,19,21,26H,2-3,7,10-11,13,15H2,1H3,(H,29,30).
What are the key properties of 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid?
2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 458.03 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 69123674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).