methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25N3O4S — CID 2292519

IUPACmethyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n21
InChIInChI=1S/C27H25N3O4S/c1-4-13-34-21-12-8-6-10-19(21)24-23(26(32)33-3)16(2)29-27-30(24)25(31)22(35-27)14-17-15-28-20-11-7-5-9-18(17)20/h5-12,14-15,24,28H,4,13H2,1-3H3/b22-14-/t24-/m0/s1
InChIKeyOCPXJTQMZMTWDX-YMSBRDKKSA-N
MW487.58 g/mol
LogP3.68
Rot. Bonds6

About methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2292519) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2292519
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n21
InChIInChI=1S/C27H25N3O4S/c1-4-13-34-21-12-8-6-10-19(21)24-23(26(32)33-3)16(2)29-27-30(24)25(31)22(35-27)14-17-15-28-20-11-7-5-9-18(17)20/h5-12,14-15,24,28H,4,13H2,1-3H3/b22-14-/t24-/m0/s1
InChIKeyOCPXJTQMZMTWDX-YMSBRDKKSA-N
XLogP3.68
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (5S)-2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442698
methyl 2-[(2,3-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3592055
methyl 7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2917787
methyl 7-methyl-3-oxo-5-(2-propoxyphenyl)-2-(pyridin-3-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2917747
2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126017660
ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1037243
methyl (2Z)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 73254306
ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5135305
ethyl (5S)-2-(1H-indol-3-ylmethylidene)-5-(2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444682
2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126171257
methyl 2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2918195
ethyl (2Z,5R)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257299

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2292519) is methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n21.
What is the InChIKey of methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OCPXJTQMZMTWDX-YMSBRDKKSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-4-13-34-21-12-8-6-10-19(21)24-23(26(32)33-3)16(2)29-27-30(24)25(31)22(35-27)14-17-15-28-20-11-7-5-9-18(17)20/h5-12,14-15,24,28H,4,13H2,1-3H3/b22-14-/t24-/m0/s1.
What are the key properties of methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2292519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).