N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide

C22H18FN3O3S — CID 71609207

IUPACN-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(-c2ncc(C[C@H](O)CO)cc2F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-10-13(9-16(28)12-27)11-24-20(17)14-5-7-15(8-6-14)21(29)26-22-25-18-3-1-2-4-19(18)30-22/h1-8,10-11,16,27-28H,9,12H2,(H,25,26,29)/t16-/m0/s1
InChIKeyAMBUADZXQKAOQQ-INIZCTEOSA-N
MW423.47 g/mol
LogP3.65
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide

N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide (PubChem CID 71609207) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide
PubChem CID71609207
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide
SMILESO=C(Nc1nc2ccccc2s1)c1ccc(-c2ncc(C[C@H](O)CO)cc2F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-10-13(9-16(28)12-27)11-24-20(17)14-5-7-15(8-6-14)21(29)26-22-25-18-3-1-2-4-19(18)30-22/h1-8,10-11,16,27-28H,9,12H2,(H,25,26,29)/t16-/m0/s1
InChIKeyAMBUADZXQKAOQQ-INIZCTEOSA-N
XLogP3.65
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide (CID 71609207) is N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide is O=C(Nc1nc2ccccc2s1)c1ccc(-c2ncc(C[C@H](O)CO)cc2F)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide?
The InChIKey is AMBUADZXQKAOQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-17-10-13(9-16(28)12-27)11-24-20(17)14-5-7-15(8-6-14)21(29)26-22-25-18-3-1-2-4-19(18)30-22/h1-8,10-11,16,27-28H,9,12H2,(H,25,26,29)/t16-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide?
N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[5-[(2S)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]benzamide is sourced from PubChem (CID 71609207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).