2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H23ClN2O5S2 — CID 87133956

IUPAC2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(OC2CCc3ccccc32)c2ccc(S(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C25H23ClN2O5S2/c26-23-19(13-21(29)30)27-25(34-23)28-24(31)22(33-20-12-7-14-3-1-2-4-18(14)20)15-5-8-16(9-6-15)35(32)17-10-11-17/h1-6,8-9,17,20,22H,7,10-13H2,(H,29,30)(H,27,28,31)
InChIKeyHJDYMGIPXPJBGW-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.08
Rot. Bonds9

About 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87133956) has the molecular formula C25H23ClN2O5S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87133956
Molecular FormulaC25H23ClN2O5S2
Molecular Weight531.06 g/mol
Exact Mass530.07
IUPAC Name2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(OC2CCc3ccccc32)c2ccc(S(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C25H23ClN2O5S2/c26-23-19(13-21(29)30)27-25(34-23)28-24(31)22(33-20-12-7-14-3-1-2-4-18(14)20)15-5-8-16(9-6-15)35(32)17-10-11-17/h1-6,8-9,17,20,22H,7,10-13H2,(H,29,30)(H,27,28,31)
InChIKeyHJDYMGIPXPJBGW-UHFFFAOYSA-N
XLogP5.08
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
CID 87134091
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571510
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 87230148
(2R,3R)-2-(2,3-dihydro-1H-inden-1-yloxy)-3-hydroxybutanedioic acid
CID 102059267
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid
CID 87418696
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
2-(benzenesulfinyl)-1,2,3,4-tetrahydronaphthalene
CID 132573868
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
chloromethyl [(1R)-2,3-dihydro-1H-inden-1-yl] carbonate
CID 121218784
ethyl 2-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 86955302
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfinylphenyl)-2-(oxan-4-yloxy)acetamide
CID 155411713

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87133956) is 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)C(OC2CCc3ccccc32)c2ccc(S(=O)C3CC3)cc2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HJDYMGIPXPJBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S2/c26-23-19(13-21(29)30)27-25(34-23)28-24(31)22(33-20-12-7-14-3-1-2-4-18(14)20)15-5-8-16(9-6-15)35(32)17-10-11-17/h1-6,8-9,17,20,22H,7,10-13H2,(H,29,30)(H,27,28,31).
What are the key properties of 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 531.06 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).