(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C21H24N4O6S4 — CID 166696676

IUPAC(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCSSCCCNc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)ON1C(=O)CCC1O
InChIInChI=1S/C21H24N4O6S4/c26-16-4-5-17(27)25(16)31-18(28)6-9-34-33-8-1-7-22-12-2-3-13-15(10-12)35-20(23-13)19-24-14(11-32-19)21(29)30/h2-3,10,14,16,22,26H,1,4-9,11H2,(H,29,30)/t14-,16?/m1/s1
InChIKeyBWHFFWYKBSVGJX-IURRXHLWSA-N
MW556.71 g/mol
LogP3.22
Rot. Bonds12

About (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 166696676) has the molecular formula C21H24N4O6S4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID166696676
Molecular FormulaC21H24N4O6S4
Molecular Weight556.71 g/mol
Exact Mass556.06
IUPAC Name(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCSSCCCNc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)ON1C(=O)CCC1O
InChIInChI=1S/C21H24N4O6S4/c26-16-4-5-17(27)25(16)31-18(28)6-9-34-33-8-1-7-22-12-2-3-13-15(10-12)35-20(23-13)19-24-14(11-32-19)21(29)30/h2-3,10,14,16,22,26H,1,4-9,11H2,(H,29,30)/t14-,16?/m1/s1
InChIKeyBWHFFWYKBSVGJX-IURRXHLWSA-N
XLogP3.22
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 166696676) is (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(CCSSCCCNc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1)ON1C(=O)CCC1O.
What is the InChIKey of (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is BWHFFWYKBSVGJX-IURRXHLWSA-N. The full InChI is InChI=1S/C21H24N4O6S4/c26-16-4-5-17(27)25(16)31-18(28)6-9-34-33-8-1-7-22-12-2-3-13-15(10-12)35-20(23-13)19-24-14(11-32-19)21(29)30/h2-3,10,14,16,22,26H,1,4-9,11H2,(H,29,30)/t14-,16?/m1/s1.
What are the key properties of (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 556.71 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-[3-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propylamino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166696676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).