S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate

C26H25N5O8S2 — CID 88652993

IUPACS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate
SMILESCC(=O)[C@H]1C[C@@H](c2csc(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)n2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H25N5O8S2/c1-16(32)19-10-23(29(12-19)26(34)41-14-18-4-8-21(9-5-18)31(37)38)22-15-40-24(28-22)11-27-25(33)39-13-17-2-6-20(7-3-17)30(35)36/h2-9,15,19,23H,10-14H2,1H3,(H,27,33)/t19-,23-/m0/s1
InChIKeyUZUSUSUVXMZMJV-CVDCTZTESA-N
MW599.65 g/mol
LogP5.39
Rot. Bonds10

About S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate

S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate (PubChem CID 88652993) has the molecular formula C26H25N5O8S2 and a molecular weight of 599.65 g/mol. Its IUPAC name is S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate
PubChem CID88652993
Molecular FormulaC26H25N5O8S2
Molecular Weight599.65 g/mol
Exact Mass599.11
IUPAC NameS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate
SMILESCC(=O)[C@H]1C[C@@H](c2csc(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)n2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C26H25N5O8S2/c1-16(32)19-10-23(29(12-19)26(34)41-14-18-4-8-21(9-5-18)31(37)38)22-15-40-24(28-22)11-27-25(33)39-13-17-2-6-20(7-3-17)30(35)36/h2-9,15,19,23H,10-14H2,1H3,(H,27,33)/t19-,23-/m0/s1
InChIKeyUZUSUSUVXMZMJV-CVDCTZTESA-N
XLogP5.39
TPSA174.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 19884072
S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate
CID 57224529
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139695084
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]pyrrolidine-1-carboxylate
CID 57041719
(4-nitrophenyl)methyl (2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 88604315
(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 22864772
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625

Frequently Asked Questions

What is the IUPAC name of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate?
The IUPAC name of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate (CID 88652993) is S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate.
What is the SMILES notation for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate?
The canonical SMILES for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate is CC(=O)[C@H]1C[C@@H](c2csc(CNC(=O)OCc3ccc([N+](=O)[O-])cc3)n2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate?
The InChIKey is UZUSUSUVXMZMJV-CVDCTZTESA-N. The full InChI is InChI=1S/C26H25N5O8S2/c1-16(32)19-10-23(29(12-19)26(34)41-14-18-4-8-21(9-5-18)31(37)38)22-15-40-24(28-22)11-27-25(33)39-13-17-2-6-20(7-3-17)30(35)36/h2-9,15,19,23H,10-14H2,1H3,(H,27,33)/t19-,23-/m0/s1.
What are the key properties of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate?
S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate has a molecular weight of 599.65 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carbothioate is sourced from PubChem (CID 88652993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).