2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid

C25H28N2O9S2 — CID 88861797

IUPAC2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2(C(=O)O)C(=O)O)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H28N2O9S2/c28-21(27-24-26-20-18(37-24)2-1-11-25(20,22(29)30)23(31)32)19(36-15-9-12-35-13-10-15)14-3-5-16(6-4-14)38(33,34)17-7-8-17/h3-6,15,17,19H,1-2,7-13H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyFSRBZTYBGRXKEH-UHFFFAOYSA-N
MW564.64 g/mol
LogP2.70
Rot. Bonds9

About 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid

2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid (PubChem CID 88861797) has the molecular formula C25H28N2O9S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
PubChem CID88861797
Molecular FormulaC25H28N2O9S2
Molecular Weight564.64 g/mol
Exact Mass564.12
IUPAC Name2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2(C(=O)O)C(=O)O)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H28N2O9S2/c28-21(27-24-26-20-18(37-24)2-1-11-25(20,22(29)30)23(31)32)19(36-15-9-12-35-13-10-15)14-3-5-16(6-4-14)38(33,34)17-7-8-17/h3-6,15,17,19H,1-2,7-13H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyFSRBZTYBGRXKEH-UHFFFAOYSA-N
XLogP2.70
TPSA169.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
2-cyclopentyloxy-2-(4-morpholin-4-ylsulfonylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 87134383
2-cyclopentyloxy-2-(4-cyclopentylsulfonylphenyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)acetamide
CID 56846970
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
2-cyclopentyloxy-2-(4-cyclopropylsulfonylphenyl)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)acetamide
CID 56847533
1-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]pyrazole-4-carboxylic acid
CID 88861643
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637
3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-ethylbenzoic acid
CID 88861703

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid?
The IUPAC name of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid (CID 88861797) is 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid.
What is the SMILES notation for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid?
The canonical SMILES for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid is O=C(Nc1nc2c(s1)CCCC2(C(=O)O)C(=O)O)C(OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid?
The InChIKey is FSRBZTYBGRXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O9S2/c28-21(27-24-26-20-18(37-24)2-1-11-25(20,22(29)30)23(31)32)19(36-15-9-12-35-13-10-15)14-3-5-16(6-4-14)38(33,34)17-7-8-17/h3-6,15,17,19H,1-2,7-13H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid?
2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-6,7-dihydro-5H-1,3-benzothiazole-4,4-dicarboxylic acid is sourced from PubChem (CID 88861797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).