tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate

C17H22N4O3S2 — CID 141254307

IUPACtert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@@]1(C=O)N(N)c1nc2ccccc2s1
InChIInChI=1S/C17H22N4O3S2/c1-16(2,3)24-15(23)20-9-11(25)8-17(20,10-22)21(18)14-19-12-6-4-5-7-13(12)26-14/h4-7,10-11,25H,8-9,18H2,1-3H3/t11-,17-/m0/s1
InChIKeyAUMMZYPBXIYPSZ-GTNSWQLSSA-N
MW394.52 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 141254307) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID141254307
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Nametert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](S)C[C@@]1(C=O)N(N)c1nc2ccccc2s1
InChIInChI=1S/C17H22N4O3S2/c1-16(2,3)24-15(23)20-9-11(25)8-17(20,10-22)21(18)14-19-12-6-4-5-7-13(12)26-14/h4-7,10-11,25H,8-9,18H2,1-3H3/t11-,17-/m0/s1
InChIKeyAUMMZYPBXIYPSZ-GTNSWQLSSA-N
XLogP2.81
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl (2S,4S)-2-formyl-2-(4-pyrimidin-2-ylpiperidin-1-yl)-4-sulfanylpyrrolidine-1-carboxylate
CID 141179903
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
methyl N-amino-N-(1,3-benzothiazol-2-yl)carbamate
CID 77174878
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate
CID 178038503
tert-butyl (1S,5S)-1-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-5-tert-butyl-4,4-dimethyl-6,7-dioxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 136880120
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate (CID 141254307) is tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](S)C[C@@]1(C=O)N(N)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is AUMMZYPBXIYPSZ-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-16(2,3)24-15(23)20-9-11(25)8-17(20,10-22)21(18)14-19-12-6-4-5-7-13(12)26-14/h4-7,10-11,25H,8-9,18H2,1-3H3/t11-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[amino(1,3-benzothiazol-2-yl)amino]-2-formyl-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141254307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).