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

C33H27Br2N3O5S — CID 126125912

IUPACpropan-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
SMILESCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n21
InChIInChI=1S/C33H27Br2N3O5S/c1-17(2)43-32(41)26-18(3)36-33-38(28(26)23-15-21(35)11-13-25(23)42-4)31(40)29(44-33)27-22-14-20(34)10-12-24(22)37(30(27)39)16-19-8-6-5-7-9-19/h5-15,17,28H,16H2,1-4H3/b29-27+/t28-/m1/s1
InChIKeyPSBLCXPHZJWDSV-DFXXOVSGSA-N
MW737.47 g/mol
LogP5.64
Rot. Bonds6

About 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

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 (PubChem CID 126125912) has the molecular formula C33H27Br2N3O5S and a molecular weight of 737.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126125912
Molecular FormulaC33H27Br2N3O5S
Molecular Weight737.47 g/mol
Exact Mass735.00
IUPAC Namepropan-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
SMILESCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n21
InChIInChI=1S/C33H27Br2N3O5S/c1-17(2)43-32(41)26-18(3)36-33-38(28(26)23-15-21(35)11-13-25(23)42-4)31(40)29(44-33)27-22-14-20(34)10-12-24(22)37(30(27)39)16-19-8-6-5-7-9-19/h5-15,17,28H,16H2,1-4H3/b29-27+/t28-/m1/s1
InChIKeyPSBLCXPHZJWDSV-DFXXOVSGSA-N
XLogP5.64
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
ethyl (2E,5R)-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 126197436
ethyl (2Z,5R)-2-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117342
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126116132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is PSBLCXPHZJWDSV-DFXXOVSGSA-N. The full InChI is InChI=1S/C33H27Br2N3O5S/c1-17(2)43-32(41)26-18(3)36-33-38(28(26)23-15-21(35)11-13-25(23)42-4)31(40)29(44-33)27-22-14-20(34)10-12-24(22)37(30(27)39)16-19-8-6-5-7-9-19/h5-15,17,28H,16H2,1-4H3/b29-27+/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 737.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126125912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).