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

C30H27BrN2O4S2 — CID 5120171

IUPAC2-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
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5cccc(Br)c5)o4)c(=O)n32)cc1
InChIInChI=1S/C30H27BrN2O4S2/c1-17(2)16-36-29(35)26-18(3)32-30-33(27(26)19-8-11-23(38-4)12-9-19)28(34)25(39-30)15-22-10-13-24(37-22)20-6-5-7-21(31)14-20/h5-15,17,27H,16H2,1-4H3
InChIKeyOOSTXXURWPQIPJ-UHFFFAOYSA-N
MW623.59 g/mol
LogP6.18
Rot. Bonds7

About 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

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 (PubChem CID 5120171) has the molecular formula C30H27BrN2O4S2 and a molecular weight of 623.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID5120171
Molecular FormulaC30H27BrN2O4S2
Molecular Weight623.59 g/mol
Exact Mass622.06
IUPAC Name2-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
SMILESCSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5cccc(Br)c5)o4)c(=O)n32)cc1
InChIInChI=1S/C30H27BrN2O4S2/c1-17(2)16-36-29(35)26-18(3)32-30-33(27(26)19-8-11-23(38-4)12-9-19)28(34)25(39-30)15-22-10-13-24(37-22)20-6-5-7-21(31)14-20/h5-15,17,27H,16H2,1-4H3
InChIKeyOOSTXXURWPQIPJ-UHFFFAOYSA-N
XLogP6.18
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556889
ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207710
3-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129442329
prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98144076
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
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
prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119678
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009052
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
ethyl (5R)-5-(4-bromophenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442927
ethyl (2E)-5-(4-bromophenyl)-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21171893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(-c5cccc(Br)c5)o4)c(=O)n32)cc1.
What is the InChIKey of 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?
The InChIKey is OOSTXXURWPQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O4S2/c1-17(2)16-36-29(35)26-18(3)32-30-33(27(26)19-8-11-23(38-4)12-9-19)28(34)25(39-30)15-22-10-13-24(37-22)20-6-5-7-21(31)14-20/h5-15,17,27H,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 623.59 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).