propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25BrN2O4S2 — CID 124546368

IUPACpropan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n32)cc1
InChIInChI=1S/C29H25BrN2O4S2/c1-16(2)35-28(34)25-17(3)31-29-32(26(25)19-7-12-22(37-4)13-8-19)27(33)24(38-29)15-21-11-14-23(36-21)18-5-9-20(30)10-6-18/h5-16,26H,1-4H3/b24-15-/t26-/m1/s1
InChIKeyJJTFZVIJNBDPMU-LMSRTUJASA-N
MW609.57 g/mol
LogP5.93
Rot. Bonds6

About propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124546368) has the molecular formula C29H25BrN2O4S2 and a molecular weight of 609.57 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124546368
Molecular FormulaC29H25BrN2O4S2
Molecular Weight609.57 g/mol
Exact Mass608.04
IUPAC Namepropan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n32)cc1
InChIInChI=1S/C29H25BrN2O4S2/c1-16(2)35-28(34)25-17(3)31-29-32(26(25)19-7-12-22(37-4)13-8-19)27(33)24(38-29)15-21-11-14-23(36-21)18-5-9-20(30)10-6-18/h5-16,26H,1-4H3/b24-15-/t26-/m1/s1
InChIKeyJJTFZVIJNBDPMU-LMSRTUJASA-N
XLogP5.93
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6174058
propan-2-yl (2Z,5S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198170
propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119492
2-methylpropyl 2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5120171
ethyl (5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442284
propan-2-yl (2Z,5R)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148059
propan-2-yl (2E)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171409
(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208783
propan-2-yl (5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 990067
propan-2-yl (2Z,5R)-7-methyl-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137083620
4-[(Z)-[(5R)-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 40951017
propan-2-yl (2Z,5R)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2372781

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124546368) is propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JJTFZVIJNBDPMU-LMSRTUJASA-N. The full InChI is InChI=1S/C29H25BrN2O4S2/c1-16(2)35-28(34)25-17(3)31-29-32(26(25)19-7-12-22(37-4)13-8-19)27(33)24(38-29)15-21-11-14-23(36-21)18-5-9-20(30)10-6-18/h5-16,26H,1-4H3/b24-15-/t26-/m1/s1.
What are the key properties of propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 609.57 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,5R)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124546368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).