(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C20H21N3O3S — CID 18637839

IUPAC(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CC3=NCCN3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-14-8-6-13(7-9-14)19-18(24)20(25)23(12-17-21-10-11-22-17)15-4-2-3-5-16(15)27-19/h2-9,18-19,24H,10-12H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyQZHHPNSCOGFEEY-MOPGFXCFSA-N
MW383.47 g/mol
LogP2.24
Rot. Bonds4

About (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 18637839) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID18637839
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(CC3=NCCN3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-14-8-6-13(7-9-14)19-18(24)20(25)23(12-17-21-10-11-22-17)15-4-2-3-5-16(15)27-19/h2-9,18-19,24H,10-12H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyQZHHPNSCOGFEEY-MOPGFXCFSA-N
XLogP2.24
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 18637839) is (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(CC3=NCCN3)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is QZHHPNSCOGFEEY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-14-8-6-13(7-9-14)19-18(24)20(25)23(12-17-21-10-11-22-17)15-4-2-3-5-16(15)27-19/h2-9,18-19,24H,10-12H2,1H3,(H,21,22)/t18-,19+/m1/s1.
What are the key properties of (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 383.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 18637839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).