(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one

C36H35N5O5S — CID 67182218

IUPAC(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)N3C(=O)SC[C@@H]3Cc3ccccc3)cc2)nc1
InChIInChI=1S/C36H35N5O5S/c1-46-28-16-17-31(37-22-28)26-14-11-24(12-15-26)13-18-33(42)30(19-20-40-34(43)29-9-5-6-10-32(29)38-39-40)35(44)41-27(23-47-36(41)45)21-25-7-3-2-4-8-25/h2-12,14-17,22,27,30,33,42H,13,18-21,23H2,1H3/t27-,30-,33-/m0/s1
InChIKeyHEMGZRDANWTWKB-JIBXKPLWSA-N
MW649.77 g/mol
LogP5.17
Rot. Bonds12

About (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one

(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one (PubChem CID 67182218) has the molecular formula C36H35N5O5S and a molecular weight of 649.77 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one
PubChem CID67182218
Molecular FormulaC36H35N5O5S
Molecular Weight649.77 g/mol
Exact Mass649.24
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)N3C(=O)SC[C@@H]3Cc3ccccc3)cc2)nc1
InChIInChI=1S/C36H35N5O5S/c1-46-28-16-17-31(37-22-28)26-14-11-24(12-15-26)13-18-33(42)30(19-20-40-34(43)29-9-5-6-10-32(29)38-39-40)35(44)41-27(23-47-36(41)45)21-25-7-3-2-4-8-25/h2-12,14-17,22,27,30,33,42H,13,18-21,23H2,1H3/t27-,30-,33-/m0/s1
InChIKeyHEMGZRDANWTWKB-JIBXKPLWSA-N
XLogP5.17
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one (CID 67182218) is (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one is COc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)N3C(=O)SC[C@@H]3Cc3ccccc3)cc2)nc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one?
The InChIKey is HEMGZRDANWTWKB-JIBXKPLWSA-N. The full InChI is InChI=1S/C36H35N5O5S/c1-46-28-16-17-31(37-22-28)26-14-11-24(12-15-26)13-18-33(42)30(19-20-40-34(43)29-9-5-6-10-32(29)38-39-40)35(44)41-27(23-47-36(41)45)21-25-7-3-2-4-8-25/h2-12,14-17,22,27,30,33,42H,13,18-21,23H2,1H3/t27-,30-,33-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one has a molecular weight of 649.77 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).