methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate

C13H11ClN2O4S — CID 7100533

IUPACmethyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N21
InChIInChI=1S/C13H11ClN2O4S/c1-20-12(18)11-16-9(6-21-11)10(17)15(13(16)19)8-4-2-3-7(14)5-8/h2-5,9,11H,6H2,1H3/t9-,11-/m1/s1
InChIKeyPNLQFJSQEJKGBE-MWLCHTKSSA-N
MW326.76 g/mol
LogP1.72
Rot. Bonds2

About methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate

methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate (PubChem CID 7100533) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate
PubChem CID7100533
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namemethyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@H]1SC[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N21
InChIInChI=1S/C13H11ClN2O4S/c1-20-12(18)11-16-9(6-21-11)10(17)15(13(16)19)8-4-2-3-7(14)5-8/h2-5,9,11H,6H2,1H3/t9-,11-/m1/s1
InChIKeyPNLQFJSQEJKGBE-MWLCHTKSSA-N
XLogP1.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3R,7aS)-6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7268934
(3S,7aR)-3-(4-methoxyphenyl)-6-(3-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7333526
methyl 7-[(4-chlorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 4663601
2-(3-chlorophenyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
CID 43558014
(7aR)-6-phenyl-3-(3,4,5-trimethoxyphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 5294597
(7aR)-3,6-diphenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 59885924
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126198205
methyl (3R,8aS)-7-[(4-fluorophenyl)methyl]-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
CID 7100589
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
3-(3-chlorophenyl)-5-methyl-1,3-diazepane-2,4-dione
CID 80541037
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate (CID 7100533) is methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate is COC(=O)[C@H]1SC[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)N21.
What is the InChIKey of methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate?
The InChIKey is PNLQFJSQEJKGBE-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-20-12(18)11-16-9(6-21-11)10(17)15(13(16)19)8-4-2-3-7(14)5-8/h2-5,9,11H,6H2,1H3/t9-,11-/m1/s1.
What are the key properties of methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate?
methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate has a molecular weight of 326.76 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7aS)-6-(3-chlorophenyl)-5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7100533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).