ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O7S2 — CID 126044058

IUPACethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H30N4O7S2/c1-6-41-29(39)24-17(4)32-31-35(25(24)18-12-13-21(42-16(2)3)22(14-18)40-5)28(38)23(44-31)15-20-26(36)33-30(43)34(27(20)37)19-10-8-7-9-11-19/h7-16,20,25H,6H2,1-5H3,(H,33,36,43)/b23-15-/t20-,25+/m0/s1
InChIKeyYBUAZFKZOMIQOM-HCSFNWHUSA-N
MW634.74 g/mol
LogP2.61
Rot. Bonds8

About ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044058) has the molecular formula C31H30N4O7S2 and a molecular weight of 634.74 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126044058
Molecular FormulaC31H30N4O7S2
Molecular Weight634.74 g/mol
Exact Mass634.16
IUPAC Nameethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C31H30N4O7S2/c1-6-41-29(39)24-17(4)32-31-35(25(24)18-12-13-21(42-16(2)3)22(14-18)40-5)28(38)23(44-31)15-20-26(36)33-30(43)34(27(20)37)19-10-8-7-9-11-19/h7-16,20,25H,6H2,1-5H3,(H,33,36,43)/b23-15-/t20-,25+/m0/s1
InChIKeyYBUAZFKZOMIQOM-HCSFNWHUSA-N
XLogP2.61
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054284
ethyl (2E,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043977
ethyl (2Z,5R)-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555466
ethyl (2Z,5R)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048423
ethyl 2-[[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3896982
ethyl (2Z,5S)-2-[(3,4-diethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555181
ethyl 2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4242690
ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038545
ethyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056460
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(5-phenylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047155
ethyl (2Z,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037448
ethyl (2E,5S)-2-[(3,5-dichloro-2-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039927

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044058) is ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YBUAZFKZOMIQOM-HCSFNWHUSA-N. The full InChI is InChI=1S/C31H30N4O7S2/c1-6-41-29(39)24-17(4)32-31-35(25(24)18-12-13-21(42-16(2)3)22(14-18)40-5)28(38)23(44-31)15-20-26(36)33-30(43)34(27(20)37)19-10-8-7-9-11-19/h7-16,20,25H,6H2,1-5H3,(H,33,36,43)/b23-15-/t20-,25+/m0/s1.
What are the key properties of ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 634.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[(5S)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).