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

C35H32BrN3O4S — CID 99663183

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C35H32BrN3O4S/c1-5-42-26-17-13-24(14-18-26)32-31(34(41)43-6-2)21(3)37-35-39(32)33(40)30(44-35)19-28-22(4)38(29-10-8-7-9-27(28)29)20-23-11-15-25(36)16-12-23/h7-19,32H,5-6,20H2,1-4H3/b30-19-/t32-/m0/s1
InChIKeyXJSKDTCAFLRHAK-ISZRBDKASA-N
MW670.63 g/mol
LogP6.27
Rot. Bonds8

About 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

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 (PubChem CID 99663183) has the molecular formula C35H32BrN3O4S and a molecular weight of 670.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID99663183
Molecular FormulaC35H32BrN3O4S
Molecular Weight670.63 g/mol
Exact Mass669.13
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C35H32BrN3O4S/c1-5-42-26-17-13-24(14-18-26)32-31(34(41)43-6-2)21(3)37-35-39(32)33(40)30(44-35)19-28-22(4)38(29-10-8-7-9-27(28)29)20-23-11-15-25(36)16-12-23/h7-19,32H,5-6,20H2,1-4H3/b30-19-/t32-/m0/s1
InChIKeyXJSKDTCAFLRHAK-ISZRBDKASA-N
XLogP6.27
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
ethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4016884
ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045340
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
ethyl 2-[3-[(E)-[5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methylindol-1-yl]acetate
CID 21172231
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
ethyl 5-(4-ethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 171132289
ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206891
ethyl (2E)-7-methyl-2-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206722
ethyl 2-[[1-(2-methoxy-2-oxoethyl)-2-methylindol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3882736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1.
What is the InChIKey of 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?
The InChIKey is XJSKDTCAFLRHAK-ISZRBDKASA-N. The full InChI is InChI=1S/C35H32BrN3O4S/c1-5-42-26-17-13-24(14-18-26)32-31(34(41)43-6-2)21(3)37-35-39(32)33(40)30(44-35)19-28-22(4)38(29-10-8-7-9-27(28)29)20-23-11-15-25(36)16-12-23/h7-19,32H,5-6,20H2,1-4H3/b30-19-/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 670.63 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99663183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).