propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28BrN3O4S2 — CID 126145668

IUPACpropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n21
InChIInChI=1S/C32H28BrN3O4S2/c1-17(2)40-31(38)28-18(3)34-32-36(29(28)21-16-20(33)11-13-24(21)39-5)30(37)27(42-32)15-19-10-12-23-26(14-19)41-25-9-7-6-8-22(25)35(23)4/h6-17,29H,1-5H3/b27-15-/t29-/m0/s1
InChIKeyDBMWJZILOJGVJU-SZYVSPPHSA-N
MW662.63 g/mol
LogP6.19
Rot. Bonds5

About propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126145668) has the molecular formula C32H28BrN3O4S2 and a molecular weight of 662.63 g/mol. Its IUPAC name is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126145668
Molecular FormulaC32H28BrN3O4S2
Molecular Weight662.63 g/mol
Exact Mass661.07
IUPAC Namepropan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n21
InChIInChI=1S/C32H28BrN3O4S2/c1-17(2)40-31(38)28-18(3)34-32-36(29(28)21-16-20(33)11-13-24(21)39-5)30(37)27(42-32)15-19-10-12-23-26(14-19)41-25-9-7-6-8-22(25)35(23)4/h6-17,29H,1-5H3/b27-15-/t29-/m0/s1
InChIKeyDBMWJZILOJGVJU-SZYVSPPHSA-N
XLogP6.19
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126155715
(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126153399
ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126155915
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,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151882
propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126199185
propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307456
propan-2-yl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6010098
propan-2-yl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126116358
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126201413

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126145668) is propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-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\c3ccc4c(c3)Sc3ccccc3N4C)c(=O)n21.
What is the InChIKey of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DBMWJZILOJGVJU-SZYVSPPHSA-N. The full InChI is InChI=1S/C32H28BrN3O4S2/c1-17(2)40-31(38)28-18(3)34-32-36(29(28)21-16-20(33)11-13-24(21)39-5)30(37)27(42-32)15-19-10-12-23-26(14-19)41-25-9-7-6-8-22(25)35(23)4/h6-17,29H,1-5H3/b27-15-/t29-/m0/s1.
What are the key properties of propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 662.63 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(10-methylphenothiazin-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126145668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).