2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid

C20H22ClN3O6S2 — CID 87571510

IUPAC2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(OC2CCNC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C20H22ClN3O6S2/c21-18-15(9-16(25)26)23-20(31-18)24-19(27)17(30-12-7-8-22-10-12)11-1-3-13(4-2-11)32(28,29)14-5-6-14/h1-4,12,14,17,22H,5-10H2,(H,25,26)(H,23,24,27)
InChIKeySYHOCXULJVTADD-UHFFFAOYSA-N
MW500.00 g/mol
LogP2.42
Rot. Bonds9

About 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87571510) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87571510
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Name2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(OC2CCNC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C20H22ClN3O6S2/c21-18-15(9-16(25)26)23-20(31-18)24-19(27)17(30-12-7-8-22-10-12)11-1-3-13(4-2-11)32(28,29)14-5-6-14/h1-4,12,14,17,22H,5-10H2,(H,25,26)(H,23,24,27)
InChIKeySYHOCXULJVTADD-UHFFFAOYSA-N
XLogP2.42
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412
2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25261685
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
2-cyclopentyloxy-2-(4-cyclopentylsulfonylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 56846968
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridine-6,7-dicarboxylic acid
CID 88861778
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-5-fluoro-1,3-thiazol-4-yl]-2-methylbutanedioic acid
CID 88861791
[5-chloro-2-[[2-(4-chlorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261194
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
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
CID 88861797

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87571510) is 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)C(OC2CCNC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SYHOCXULJVTADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c21-18-15(9-16(25)26)23-20(31-18)24-19(27)17(30-12-7-8-22-10-12)11-1-3-13(4-2-11)32(28,29)14-5-6-14/h1-4,12,14,17,22H,5-10H2,(H,25,26)(H,23,24,27).
What are the key properties of 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 500.00 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87571510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).