5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid

C28H17Cl2N3O6S — CID 10282058

IUPAC5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(-c2csnn2)cc1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C28H17Cl2N3O6S/c29-18-10-7-14(11-19(18)30)23-21(26(36)31-15-8-5-13(6-9-15)20-12-40-33-32-20)22(27(37)38)28(39-23)24(34)16-3-1-2-4-17(16)25(28)35/h1-12,21-23H,(H,31,36)(H,37,38)
InChIKeyGUMPEXCRYKLIOI-UHFFFAOYSA-N
MW594.43 g/mol
LogP5.36
Rot. Bonds5

About 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid

5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10282058) has the molecular formula C28H17Cl2N3O6S and a molecular weight of 594.43 g/mol. Its IUPAC name is 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID10282058
Molecular FormulaC28H17Cl2N3O6S
Molecular Weight594.43 g/mol
Exact Mass593.02
IUPAC Name5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESO=C(Nc1ccc(-c2csnn2)cc1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O
InChIInChI=1S/C28H17Cl2N3O6S/c29-18-10-7-14(11-19(18)30)23-21(26(36)31-15-8-5-13(6-9-15)20-12-40-33-32-20)22(27(37)38)28(39-23)24(34)16-3-1-2-4-17(16)25(28)35/h1-12,21-23H,(H,31,36)(H,37,38)
InChIKeyGUMPEXCRYKLIOI-UHFFFAOYSA-N
XLogP5.36
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10282058) is 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid is O=C(Nc1ccc(-c2csnn2)cc1)C1C(c2ccc(Cl)c(Cl)c2)OC2(C(=O)c3ccccc3C2=O)C1C(=O)O.
What is the InChIKey of 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is GUMPEXCRYKLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2N3O6S/c29-18-10-7-14(11-19(18)30)23-21(26(36)31-15-8-5-13(6-9-15)20-12-40-33-32-20)22(27(37)38)28(39-23)24(34)16-3-1-2-4-17(16)25(28)35/h1-12,21-23H,(H,31,36)(H,37,38).
What are the key properties of 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 594.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(3,4-dichlorophenyl)-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10282058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).