S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

C19H21N5O6S2 — CID 87884674

IUPACS-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCCN(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(SC(C)=O)C2)n1
InChIInChI=1S/C19H21N5O6S2/c1-3-23(21-19(27)30-10-13-4-6-14(7-5-13)24(28)29)17(26)16-11-31-18(20-16)22-8-15(9-22)32-12(2)25/h4-7,11,15H,3,8-10H2,1-2H3,(H,21,27)
InChIKeyRZCPZBOVHDXVLT-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.82
Rot. Bonds7

About S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate

S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (PubChem CID 87884674) has the molecular formula C19H21N5O6S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
PubChem CID87884674
Molecular FormulaC19H21N5O6S2
Molecular Weight479.54 g/mol
Exact Mass479.09
IUPAC NameS-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
SMILESCCN(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(SC(C)=O)C2)n1
InChIInChI=1S/C19H21N5O6S2/c1-3-23(21-19(27)30-10-13-4-6-14(7-5-13)24(28)29)17(26)16-11-31-18(20-16)22-8-15(9-22)32-12(2)25/h4-7,11,15H,3,8-10H2,1-2H3,(H,21,27)
InChIKeyRZCPZBOVHDXVLT-UHFFFAOYSA-N
XLogP2.82
TPSA134.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 22242994
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 19884072
(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
CID 22243033
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 90711972
(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 173183411
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10674439
S-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 23598381
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[2-[(4-nitrophenyl)methoxycarbonylamino]ethoxymethyl]pyrrolidine-1-carboxylate
CID 57041719
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 22242830
(4-nitrophenyl)methyl (2R,4S)-2-[2-acetyloxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]-4-acetylsulfanylpyrrolidine-1-carboxylate
CID 22864772

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate (CID 87884674) is S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is CCN(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(SC(C)=O)C2)n1.
What is the InChIKey of S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
The InChIKey is RZCPZBOVHDXVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S2/c1-3-23(21-19(27)30-10-13-4-6-14(7-5-13)24(28)29)17(26)16-11-31-18(20-16)22-8-15(9-22)32-12(2)25/h4-7,11,15H,3,8-10H2,1-2H3,(H,21,27).
What are the key properties of S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate?
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate has a molecular weight of 479.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 87884674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).