propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30ClN3O3S — CID 4236733

IUPACpropan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H30ClN3O3S/c1-20(2)41-33(40)30-21(3)36-34-38(31(30)24-10-6-5-7-11-24)32(39)29(42-34)18-27-22(4)37(28-13-9-8-12-26(27)28)19-23-14-16-25(35)17-15-23/h5-18,20,31H,19H2,1-4H3
InChIKeyPURFFCWVXAEFNM-UHFFFAOYSA-N
MW596.15 g/mol
LogP6.15
Rot. Bonds6

About propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4236733) has the molecular formula C34H30ClN3O3S and a molecular weight of 596.15 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4236733
Molecular FormulaC34H30ClN3O3S
Molecular Weight596.15 g/mol
Exact Mass595.17
IUPAC Namepropan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H30ClN3O3S/c1-20(2)41-33(40)30-21(3)36-34-38(31(30)24-10-6-5-7-11-24)32(39)29(42-34)18-27-22(4)37(28-13-9-8-12-26(27)28)19-23-14-16-25(35)17-15-23/h5-18,20,31H,19H2,1-4H3
InChIKeyPURFFCWVXAEFNM-UHFFFAOYSA-N
XLogP6.15
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.15
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-(4-chlorophenyl)-2-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3960577
propan-2-yl (2E,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038256
2-methoxyethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3996882
methyl (2Z,5R)-2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048952
(2E,5S)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102822
ethyl (2Z,5S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99663183
propan-2-yl (5S)-5-(4-chlorophenyl)-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442182
methyl (2E,5S)-2-[[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126057074
propan-2-yl (2E,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004898
propan-2-yl (2E,5S)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053940
propan-2-yl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042499
methyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049223

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4236733) is propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2)n2c(sc(=Cc3c(C)n(Cc4ccc(Cl)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PURFFCWVXAEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O3S/c1-20(2)41-33(40)30-21(3)36-34-38(31(30)24-10-6-5-7-11-24)32(39)29(42-34)18-27-22(4)37(28-13-9-8-12-26(27)28)19-23-14-16-25(35)17-15-23/h5-18,20,31H,19H2,1-4H3.
What are the key properties of propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.15 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4236733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).