methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C17H18N4O4S3 — CID 51961980

IUPACmethyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CS[C@]4(C)CSCC(=O)N34)n2)c[nH]1
InChIInChI=1S/C17H18N4O4S3/c1-17-8-26-7-13(22)21(17)12(6-28-17)14(23)20-16-19-11(5-27-16)9-3-10(18-4-9)15(24)25-2/h3-5,12,18H,6-8H2,1-2H3,(H,19,20,23)/t12-,17+/m0/s1
InChIKeyIXZFRPAEPQAXFC-YVEFUNNKSA-N
MW438.56 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 51961980) has the molecular formula C17H18N4O4S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID51961980
Molecular FormulaC17H18N4O4S3
Molecular Weight438.56 g/mol
Exact Mass438.05
IUPAC Namemethyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CS[C@]4(C)CSCC(=O)N34)n2)c[nH]1
InChIInChI=1S/C17H18N4O4S3/c1-17-8-26-7-13(22)21(17)12(6-28-17)14(23)20-16-19-11(5-27-16)9-3-10(18-4-9)15(24)25-2/h3-5,12,18H,6-8H2,1-2H3,(H,19,20,23)/t12-,17+/m0/s1
InChIKeyIXZFRPAEPQAXFC-YVEFUNNKSA-N
XLogP2.27
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277943
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119277942
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
(3S,7aR)-7a-methyl-5-oxo-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780782
methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 30710746
(3S,7aS)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 39964940
(3R,7aS)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780710
methyl 4-[2-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 42947384
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702158
methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120921065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 51961980) is methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)[C@@H]3CS[C@]4(C)CSCC(=O)N34)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is IXZFRPAEPQAXFC-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H18N4O4S3/c1-17-8-26-7-13(22)21(17)12(6-28-17)14(23)20-16-19-11(5-27-16)9-3-10(18-4-9)15(24)25-2/h3-5,12,18H,6-8H2,1-2H3,(H,19,20,23)/t12-,17+/m0/s1.
What are the key properties of methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 438.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(3R,8aR)-8a-methyl-5-oxo-3,8-dihydro-2H-[1,3]thiazolo[2,3-c][1,4]thiazine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51961980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).