propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31BrN4O4S2 — CID 126061051

IUPACpropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n21
InChIInChI=1S/C32H31BrN4O4S2/c1-15(2)41-31(39)27-18(5)35-32-37(28(27)23-13-22(33)9-10-25(23)40-8)29(38)26(43-32)12-21-11-16(3)36(19(21)6)30-24(14-34)17(4)20(7)42-30/h9-13,15,28H,1-8H3/b26-12-/t28-/m0/s1
InChIKeyATIJLTPSGDHYRW-QVPVGFNESA-N
MW679.66 g/mol
LogP5.92
Rot. Bonds6

About propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126061051) has the molecular formula C32H31BrN4O4S2 and a molecular weight of 679.66 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126061051
Molecular FormulaC32H31BrN4O4S2
Molecular Weight679.66 g/mol
Exact Mass678.10
IUPAC Namepropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n21
InChIInChI=1S/C32H31BrN4O4S2/c1-15(2)41-31(39)27-18(5)35-32-37(28(27)23-13-22(33)9-10-25(23)40-8)29(38)26(43-32)12-21-11-16(3)36(19(21)6)30-24(14-34)17(4)20(7)42-30/h9-13,15,28H,1-8H3/b26-12-/t28-/m0/s1
InChIKeyATIJLTPSGDHYRW-QVPVGFNESA-N
XLogP5.92
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126070002
propan-2-yl (2Z,5R)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065885
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065490
ethyl (2Z,5S)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126058684
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126026447
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044394
propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065775
2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126030883
propan-2-yl (2E,5S)-2-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555510
propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025373
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030343
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023521

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126061051) is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-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(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)c(=O)n21.
What is the InChIKey of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ATIJLTPSGDHYRW-QVPVGFNESA-N. The full InChI is InChI=1S/C32H31BrN4O4S2/c1-15(2)41-31(39)27-18(5)35-32-37(28(27)23-13-22(33)9-10-25(23)40-8)29(38)26(43-32)12-21-11-16(3)36(19(21)6)30-24(14-34)17(4)20(7)42-30/h9-13,15,28H,1-8H3/b26-12-/t28-/m0/s1.
What are the key properties of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 679.66 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126061051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).