methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate

C20H22N4O6S2 — CID 177333175

IUPACmethyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CNC(=O)C4)cc3s2)CO1
InChIInChI=1S/C20H22N4O6S2/c1-29-19(28)14-5-12(8-30-14)22-17(26)9-31-20-24-13-3-2-11(6-15(13)32-20)23-18(27)10-4-16(25)21-7-10/h2-3,6,10,12,14H,4-5,7-9H2,1H3,(H,21,25)(H,22,26)(H,23,27)/t10-,12-,14-/m0/s1
InChIKeyFTXCRFWGDHHHHG-JKOKRWQUSA-N
MW478.55 g/mol
LogP0.91
Rot. Bonds7

About methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate

methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate (PubChem CID 177333175) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
PubChem CID177333175
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Namemethyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CNC(=O)C4)cc3s2)CO1
InChIInChI=1S/C20H22N4O6S2/c1-29-19(28)14-5-12(8-30-14)22-17(26)9-31-20-24-13-3-2-11(6-15(13)32-20)23-18(27)10-4-16(25)21-7-10/h2-3,6,10,12,14H,4-5,7-9H2,1H3,(H,21,25)(H,22,26)(H,23,27)/t10-,12-,14-/m0/s1
InChIKeyFTXCRFWGDHHHHG-JKOKRWQUSA-N
XLogP0.91
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-(cyclobutylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333281
N-[2-[2-[(3-methyloxetan-3-yl)methylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-5-oxopyrrolidine-3-carboxamide
CID 177333284
5-oxo-N-[2-(oxolan-3-ylsulfamoylmethylsulfanyl)-1,3-benzothiazol-6-yl]pyrrolidine-3-carboxamide
CID 177333419
1-(2-hydroxyethyl)-2-oxo-N-[2-[2-oxo-2-[[(3R)-oxolan-3-yl]amino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]piperidine-4-carboxamide
CID 177333275
N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide
CID 177333174
N-(oxolan-3-yl)-2-[[6-[(5-oxopyrrolidin-3-yl)oxymethyl]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 177333179
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
2-methyl-N-[2-[2-[(1-methyl-5-oxopyrrolidin-3-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 177333336
N-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1251731
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate (CID 177333175) is methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4CNC(=O)C4)cc3s2)CO1.
What is the InChIKey of methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate?
The InChIKey is FTXCRFWGDHHHHG-JKOKRWQUSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-29-19(28)14-5-12(8-30-14)22-17(26)9-31-20-24-13-3-2-11(6-15(13)32-20)23-18(27)10-4-16(25)21-7-10/h2-3,6,10,12,14H,4-5,7-9H2,1H3,(H,21,25)(H,22,26)(H,23,27)/t10-,12-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate?
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate is sourced from PubChem (CID 177333175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).