propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30BrN3O6S — CID 126122536

IUPACpropan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n32)c1
InChIInChI=1S/C34H30BrN3O6S/c1-18(2)44-33(41)27-19(3)36-34-38(29(27)24-16-22(42-4)12-14-26(24)43-5)32(40)30(45-34)28-23-15-21(35)11-13-25(23)37(31(28)39)17-20-9-7-6-8-10-20/h6-16,18,29H,17H2,1-5H3/b30-28+/t29-/m1/s1
InChIKeyMZWBPJWHCZKECK-WGGXKBPPSA-N
MW688.60 g/mol
LogP4.88
Rot. Bonds7

About propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126122536) has the molecular formula C34H30BrN3O6S and a molecular weight of 688.60 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126122536
Molecular FormulaC34H30BrN3O6S
Molecular Weight688.60 g/mol
Exact Mass687.10
IUPAC Namepropan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n32)c1
InChIInChI=1S/C34H30BrN3O6S/c1-18(2)44-33(41)27-19(3)36-34-38(29(27)24-16-22(42-4)12-14-26(24)43-5)32(40)30(45-34)28-23-15-21(35)11-13-25(23)37(31(28)39)17-20-9-7-6-8-10-20/h6-16,18,29H,17H2,1-5H3/b30-28+/t29-/m1/s1
InChIKeyMZWBPJWHCZKECK-WGGXKBPPSA-N
XLogP4.88
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126125912
propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118613
propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126118392
propan-2-yl (2E,5S)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126121675
propan-2-yl (2Z,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(5-chloro-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126152455
propan-2-yl (2E,5S)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126126172
ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117355
(2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126123958
propan-2-yl (2E,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98370575
propan-2-yl (2Z,5S)-2-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143503
propan-2-yl (2E,5R)-2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126132015
ethyl (2E,5S)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126197437

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126122536) is propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C4/C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n32)c1.
What is the InChIKey of propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MZWBPJWHCZKECK-WGGXKBPPSA-N. The full InChI is InChI=1S/C34H30BrN3O6S/c1-18(2)44-33(41)27-19(3)36-34-38(29(27)24-16-22(42-4)12-14-26(24)43-5)32(40)30(45-34)28-23-15-21(35)11-13-25(23)37(31(28)39)17-20-9-7-6-8-10-20/h6-16,18,29H,17H2,1-5H3/b30-28+/t29-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 688.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126122536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).