(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid

C23H21ClN2O5S — CID 72949432

IUPAC(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H21ClN2O5S/c1-14(22(27)28)31-19-8-7-16(24)11-17(19)20-21-18(25-13-32-21)9-10-26(20)23(29)30-12-15-5-3-2-4-6-15/h2-8,11,13-14,20H,9-10,12H2,1H3,(H,27,28)/t14-,20?/m1/s1
InChIKeyNOOFPTWNKNDPJV-QMRFKDRMSA-N
MW472.95 g/mol
LogP4.93
Rot. Bonds6

About (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid

(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid (PubChem CID 72949432) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid
PubChem CID72949432
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H21ClN2O5S/c1-14(22(27)28)31-19-8-7-16(24)11-17(19)20-21-18(25-13-32-21)9-10-26(20)23(29)30-12-15-5-3-2-4-6-15/h2-8,11,13-14,20H,9-10,12H2,1H3,(H,27,28)/t14-,20?/m1/s1
InChIKeyNOOFPTWNKNDPJV-QMRFKDRMSA-N
XLogP4.93
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid (CID 72949432) is (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid is C[C@@H](Oc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid?
The InChIKey is NOOFPTWNKNDPJV-QMRFKDRMSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-14(22(27)28)31-19-8-7-16(24)11-17(19)20-21-18(25-13-32-21)9-10-26(20)23(29)30-12-15-5-3-2-4-6-15/h2-8,11,13-14,20H,9-10,12H2,1H3,(H,27,28)/t14-,20?/m1/s1.
What are the key properties of (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid?
(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid has a molecular weight of 472.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 72949432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).