4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one

C21H24N2O4S — CID 11647002

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIInChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17-,18-/m0/s1
InChIKeyQTWVYUJFBIVOHT-SZMVWBNQSA-N
MW400.50 g/mol
LogP3.06
Rot. Bonds7

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 11647002) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID11647002
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIInChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17-,18-/m0/s1
InChIKeyQTWVYUJFBIVOHT-SZMVWBNQSA-N
XLogP3.06
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one (CID 11647002) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is QTWVYUJFBIVOHT-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20)17(25)11-22-15-7-4-8-18(15)27-12-13-5-2-1-3-6-13/h1-3,5-6,9-10,15,17-18,22,24-25H,4,7-8,11-12H2,(H,23,26)/t15-,17-,18-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 400.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 11647002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).