4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C25H24N2O5S — CID 71292852

IUPAC4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-15-13-27(14-19(15)24(29)30)23(28)22-12-26-25(33-22)31-18-8-10-21-17(11-18)7-9-20(32-21)16-5-3-2-4-6-16/h2-6,8,10-12,15,19-20H,7,9,13-14H2,1H3,(H,29,30)/t15?,19?,20-/m0/s1
InChIKeyNSFSMKAKFCJEGY-OAAAQFAESA-N
MW464.54 g/mol
LogP4.79
Rot. Bonds5

About 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 71292852) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID71292852
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-15-13-27(14-19(15)24(29)30)23(28)22-12-26-25(33-22)31-18-8-10-21-17(11-18)7-9-20(32-21)16-5-3-2-4-6-16/h2-6,8,10-12,15,19-20H,7,9,13-14H2,1H3,(H,29,30)/t15?,19?,20-/m0/s1
InChIKeyNSFSMKAKFCJEGY-OAAAQFAESA-N
XLogP4.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 71292852) is 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NSFSMKAKFCJEGY-OAAAQFAESA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-15-13-27(14-19(15)24(29)30)23(28)22-12-26-25(33-22)31-18-8-10-21-17(11-18)7-9-20(32-21)16-5-3-2-4-6-16/h2-6,8,10-12,15,19-20H,7,9,13-14H2,1H3,(H,29,30)/t15?,19?,20-/m0/s1.
What are the key properties of 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 71292852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).