3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid

C24H22Cl2N6O8S4 — CID 90903195

IUPAC3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1)c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1
InChIInChI=1S/C24H22Cl2N6O8S4/c1-4-40-21(35)24(11-18(33)34,19-27-29-22(41-19)31-43(36,37)16-9-5-7-14(25)12(16)2)20-28-30-23(42-20)32-44(38,39)17-10-6-8-15(26)13(17)3/h5-10H,4,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyXCARLXFBUVTXNH-UHFFFAOYSA-N
MW721.65 g/mol
LogP4.24
Rot. Bonds12

About 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid

3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 90903195) has the molecular formula C24H22Cl2N6O8S4 and a molecular weight of 721.65 g/mol. Its IUPAC name is 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid
PubChem CID90903195
Molecular FormulaC24H22Cl2N6O8S4
Molecular Weight721.65 g/mol
Exact Mass719.98
IUPAC Name3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1)c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1
InChIInChI=1S/C24H22Cl2N6O8S4/c1-4-40-21(35)24(11-18(33)34,19-27-29-22(41-19)31-43(36,37)16-9-5-7-14(25)12(16)2)20-28-30-23(42-20)32-44(38,39)17-10-6-8-15(26)13(17)3/h5-10H,4,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)
InChIKeyXCARLXFBUVTXNH-UHFFFAOYSA-N
XLogP4.24
TPSA207.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid (CID 90903195) is 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)(c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1)c1nnc(NS(=O)(=O)c2cccc(Cl)c2C)s1.
What is the InChIKey of 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid?
The InChIKey is XCARLXFBUVTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O8S4/c1-4-40-21(35)24(11-18(33)34,19-27-29-22(41-19)31-43(36,37)16-9-5-7-14(25)12(16)2)20-28-30-23(42-20)32-44(38,39)17-10-6-8-15(26)13(17)3/h5-10H,4,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid?
3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 721.65 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 90903195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).