ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate

C19H19ClFN5O4S2 — CID 138722713

IUPACethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate
SMILESCCOC(=O)C1=C2CCNS(=O)(=O)NCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN5O4S2/c1-2-30-19(27)15-14-5-6-23-32(28,29)24-10-26(14)17(18-22-7-8-31-18)25-16(15)12-4-3-11(21)9-13(12)20/h3-4,7-9,16,23-24H,2,5-6,10H2,1H3/t16-/m0/s1
InChIKeyUURJCEZJBPDKQQ-INIZCTEOSA-N
MW499.98 g/mol
LogP2.34
Rot. Bonds4

About ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate

ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate (PubChem CID 138722713) has the molecular formula C19H19ClFN5O4S2 and a molecular weight of 499.98 g/mol. Its IUPAC name is ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate.

Molecular Properties

Compound Nameethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate
PubChem CID138722713
Molecular FormulaC19H19ClFN5O4S2
Molecular Weight499.98 g/mol
Exact Mass499.06
IUPAC Nameethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate
SMILESCCOC(=O)C1=C2CCNS(=O)(=O)NCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN5O4S2/c1-2-30-19(27)15-14-5-6-23-32(28,29)24-10-26(14)17(18-22-7-8-31-18)25-16(15)12-4-3-11(21)9-13(12)20/h3-4,7-9,16,23-24H,2,5-6,10H2,1H3/t16-/m0/s1
InChIKeyUURJCEZJBPDKQQ-INIZCTEOSA-N
XLogP2.34
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate with MolForge

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Related Compounds

[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757021
ethyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209163
CID 163848093
CID 163848093
ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756655
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoro-1-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757216
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[(E)-2-fluoroethenyl]sulfonylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756278
ethyl (3R,6R)-6-carbamoyl-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-6-carbamoyl-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;ethyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 159091391
ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(oxetan-3-ylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756984
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183

Frequently Asked Questions

What is the IUPAC name of ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate?
The IUPAC name of ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate (CID 138722713) is ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate.
What is the SMILES notation for ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate?
The canonical SMILES for ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate is CCOC(=O)C1=C2CCNS(=O)(=O)NCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate?
The InChIKey is UURJCEZJBPDKQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClFN5O4S2/c1-2-30-19(27)15-14-5-6-23-32(28,29)24-10-26(14)17(18-22-7-8-31-18)25-16(15)12-4-3-11(21)9-13(12)20/h3-4,7-9,16,23-24H,2,5-6,10H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate?
ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate has a molecular weight of 499.98 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate is sourced from PubChem (CID 138722713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).