methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25ClN4O3S — CID 98357828

About methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357828) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357828
• Molecular Formula: C27H25ClN4O3S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.13
• IUPAC Name: methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3c[nH]c4ccccc34)N2[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C27H25ClN4O3S/c1-16-24(26(34)35-2)25(17-6-5-7-19(28)12-17)32-20(15-36-27(32)31-16)13-23(33)29-11-10-18-14-30-22-9-4-3-8-21(18)22/h3-9,12,14-15,25,30H,10-11,13H2,1-2H3,(H,29,33)/t25-/m0/s1
• InChIKey: OWRYAOUKPBWCAU-VWLOTQADSA-N
• XLogP: 5.32
• TPSA: 86.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357828) is methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCc3c[nH]c4ccccc34)N2[C@H]1c1cccc(Cl)c1.

What is the InChIKey of methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OWRYAOUKPBWCAU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-16-24(26(34)35-2)25(17-6-5-7-19(28)12-17)32-20(15-36-27(32)31-16)13-23(33)29-11-10-18-14-30-22-9-4-3-8-21(18)22/h3-9,12,14-15,25,30H,10-11,13H2,1-2H3,(H,29,33)/t25-/m0/s1.

What are the key properties of methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.04 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(3-chlorophenyl)-3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).