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

C34H29ClFN3O3S — CID 3960577

IUPACpropan-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
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3c(C)n(Cc4ccc(F)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H29ClFN3O3S/c1-19(2)42-33(41)30-20(3)37-34-39(31(30)23-11-13-24(35)14-12-23)32(40)29(43-34)17-27-21(4)38(28-8-6-5-7-26(27)28)18-22-9-15-25(36)16-10-22/h5-17,19,31H,18H2,1-4H3
InChIKeyHFXQZDNBJGTTCM-UHFFFAOYSA-N
MW614.14 g/mol
LogP6.29
Rot. Bonds6

About 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

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 (PubChem CID 3960577) has the molecular formula C34H29ClFN3O3S and a molecular weight of 614.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID3960577
Molecular FormulaC34H29ClFN3O3S
Molecular Weight614.14 g/mol
Exact Mass613.16
IUPAC Namepropan-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
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3c(C)n(Cc4ccc(F)cc4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C34H29ClFN3O3S/c1-19(2)42-33(41)30-20(3)37-34-39(31(30)23-11-13-24(35)14-12-23)32(40)29(43-34)17-27-21(4)38(28-8-6-5-7-26(27)28)18-22-9-15-25(36)16-10-22/h5-17,19,31H,18H2,1-4H3
InChIKeyHFXQZDNBJGTTCM-UHFFFAOYSA-N
XLogP6.29
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.14
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(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
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
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
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-[[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
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 (2Z,5R)-5-(4-chlorophenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131954
propan-2-yl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(2-propoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3908432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3c(C)n(Cc4ccc(F)cc4)c4ccccc34)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is HFXQZDNBJGTTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN3O3S/c1-19(2)42-33(41)30-20(3)37-34-39(31(30)23-11-13-24(35)14-12-23)32(40)29(43-34)17-27-21(4)38(28-8-6-5-7-26(27)28)18-22-9-15-25(36)16-10-22/h5-17,19,31H,18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 614.14 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).