2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid

C20H19ClN2O2S — CID 136550076

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(20(24)25)15(16)12-23-10-8-13(9-11-23)19-22-17-6-1-2-7-18(17)26-19/h1-7,13H,8-12H2,(H,24,25)
InChIKeyZYUUANNIGKBATP-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.03
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid (PubChem CID 136550076) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
PubChem CID136550076
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(20(24)25)15(16)12-23-10-8-13(9-11-23)19-22-17-6-1-2-7-18(17)26-19/h1-7,13H,8-12H2,(H,24,25)
InChIKeyZYUUANNIGKBATP-UHFFFAOYSA-N
XLogP5.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
CID 136550077
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
1-[1-[3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-7-chloroindol-3-yl]ethanone
CID 58968120
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
methyl 5-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9336689
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 1430211

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid (CID 136550076) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid?
The InChIKey is ZYUUANNIGKBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-16-5-3-4-14(20(24)25)15(16)12-23-10-8-13(9-11-23)19-22-17-6-1-2-7-18(17)26-19/h1-7,13H,8-12H2,(H,24,25).
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid has a molecular weight of 386.90 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 136550076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).