2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid

C21H17ClN2O4S — CID 107124404

IUPAC2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ncc(Cl)s1
InChIInChI=1S/C21H17ClN2O4S/c1-24(18(20(25)26)19-23-10-17(22)29-19)21(27)28-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-10,16,18H,11H2,1H3,(H,25,26)
InChIKeyNHOJHFRRKYGUJY-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.80
Rot. Bonds5

About 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid

2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid (PubChem CID 107124404) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
PubChem CID107124404
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ncc(Cl)s1
InChIInChI=1S/C21H17ClN2O4S/c1-24(18(20(25)26)19-23-10-17(22)29-19)21(27)28-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-10,16,18H,11H2,1H3,(H,25,26)
InChIKeyNHOJHFRRKYGUJY-UHFFFAOYSA-N
XLogP4.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid?
The IUPAC name of 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid (CID 107124404) is 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C(=O)O)c1ncc(Cl)s1.
What is the InChIKey of 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid?
The InChIKey is NHOJHFRRKYGUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-24(18(20(25)26)19-23-10-17(22)29-19)21(27)28-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-10,16,18H,11H2,1H3,(H,25,26).
What are the key properties of 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid?
2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid has a molecular weight of 428.90 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-thiazol-2-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid is sourced from PubChem (CID 107124404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).