(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C18H18N6O5S2 — CID 18638814

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](c2nc(CN=[N+]=[N-])cs2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H18N6O5S2/c1-11(25)31-15-6-16(17-21-13(10-30-17)7-20-22-19)23(8-15)18(26)29-9-12-2-4-14(5-3-12)24(27)28/h2-5,10,15-16H,6-9H2,1H3/t15-,16-/m0/s1
InChIKeyZJLQDOSUETVRKS-HOTGVXAUSA-N
MW462.51 g/mol
LogP4.59
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 18638814) has the molecular formula C18H18N6O5S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID18638814
Molecular FormulaC18H18N6O5S2
Molecular Weight462.51 g/mol
Exact Mass462.08
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)S[C@H]1C[C@@H](c2nc(CN=[N+]=[N-])cs2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H18N6O5S2/c1-11(25)31-15-6-16(17-21-13(10-30-17)7-20-22-19)23(8-15)18(26)29-9-12-2-4-14(5-3-12)24(27)28/h2-5,10,15-16H,6-9H2,1H3/t15-,16-/m0/s1
InChIKeyZJLQDOSUETVRKS-HOTGVXAUSA-N
XLogP4.59
TPSA151.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(1,3-dithian-2-yl)pyrrolidine-1-carboxylate
CID 18638812
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[hydroxy-[1-[(4-nitrophenyl)methoxycarbonyl]azetidin-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15459661
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(4-oxoazetidin-2-yl)pyrrolidine-1-carboxylate
CID 57310820
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[bis(trideuteriomethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71313007
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 18641562
(4-nitrophenyl)methyl (2R,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 56634587
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 18638814) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H](c2nc(CN=[N+]=[N-])cs2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZJLQDOSUETVRKS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18N6O5S2/c1-11(25)31-15-6-16(17-21-13(10-30-17)7-20-22-19)23(8-15)18(26)29-9-12-2-4-14(5-3-12)24(27)28/h2-5,10,15-16H,6-9H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[4-(azidomethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18638814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).