2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24Cl2N2O3S2 — CID 5117245

IUPAC2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4c(Cl)cccc4Cl)c(=O)n32)cc1
InChIInChI=1S/C26H24Cl2N2O3S2/c1-14(2)13-33-25(32)22-15(3)29-26-30(23(22)16-8-10-17(34-4)11-9-16)24(31)21(35-26)12-18-19(27)6-5-7-20(18)28/h5-12,14,23H,13H2,1-4H3
InChIKeyRPBGAHVFFCQHDJ-UHFFFAOYSA-N
MW547.53 g/mol
LogP5.46
Rot. Bonds6

About 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5117245) has the molecular formula C26H24Cl2N2O3S2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5117245
Molecular FormulaC26H24Cl2N2O3S2
Molecular Weight547.53 g/mol
Exact Mass546.06
IUPAC Name2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4c(Cl)cccc4Cl)c(=O)n32)cc1
InChIInChI=1S/C26H24Cl2N2O3S2/c1-14(2)13-33-25(32)22-15(3)29-26-30(23(22)16-8-10-17(34-4)11-9-16)24(31)21(35-26)12-18-19(27)6-5-7-20(18)28/h5-12,14,23H,13H2,1-4H3
InChIKeyRPBGAHVFFCQHDJ-UHFFFAOYSA-N
XLogP5.46
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3392982
2-methylpropyl 2-[(2-fluorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3394064
2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069241
2-methylpropyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3397664
2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3388150
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
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
2-methylpropyl 2-[3-(2-methoxyphenyl)prop-2-enylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117749
prop-2-enyl (2Z)-2-[(2,6-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6287794
prop-2-enyl 2-[(2,6-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5161296
ethyl (5S)-2-[(2-chloro-6-fluorophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7000313
methyl (2E,5S)-2-[(2-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27289672

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5117245) is 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4c(Cl)cccc4Cl)c(=O)n32)cc1.
What is the InChIKey of 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RPBGAHVFFCQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S2/c1-14(2)13-33-25(32)22-15(3)29-26-30(23(22)16-8-10-17(34-4)11-9-16)24(31)21(35-26)12-18-19(27)6-5-7-20(18)28/h5-12,14,23H,13H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(2,6-dichlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5117245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).