(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

C24H22ClN3O4S — CID 39043996

IUPAC(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1OC
InChIInChI=1S/C24H22ClN3O4S/c1-31-19-6-3-13(9-20(19)32-2)23-27-18-7-8-28(12-21(18)33-23)22(24(29)30)16-11-26-17-5-4-14(25)10-15(16)17/h3-6,9-11,22,26H,7-8,12H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyHTZJWXPFFQYEON-JOCHJYFZSA-N
MW483.98 g/mol
LogP5.15
Rot. Bonds6

About (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid

(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (PubChem CID 39043996) has the molecular formula C24H22ClN3O4S and a molecular weight of 483.98 g/mol. Its IUPAC name is (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
PubChem CID39043996
Molecular FormulaC24H22ClN3O4S
Molecular Weight483.98 g/mol
Exact Mass483.10
IUPAC Name(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid
SMILESCOc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1OC
InChIInChI=1S/C24H22ClN3O4S/c1-31-19-6-3-13(9-20(19)32-2)23-27-18-7-8-28(12-21(18)33-23)22(24(29)30)16-11-26-17-5-4-14(25)10-15(16)17/h3-6,9-11,22,26H,7-8,12H2,1-2H3,(H,29,30)/t22-/m1/s1
InChIKeyHTZJWXPFFQYEON-JOCHJYFZSA-N
XLogP5.15
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The IUPAC name of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid (CID 39043996) is (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4ccc(Cl)cc24)CC3)cc1OC.
What is the InChIKey of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
The InChIKey is HTZJWXPFFQYEON-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22ClN3O4S/c1-31-19-6-3-13(9-20(19)32-2)23-27-18-7-8-28(12-21(18)33-23)22(24(29)30)16-11-26-17-5-4-14(25)10-15(16)17/h3-6,9-11,22,26H,7-8,12H2,1-2H3,(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid?
(2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid has a molecular weight of 483.98 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-1H-indol-3-yl)-2-[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 39043996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).