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

C30H20Cl2N2O6S — CID 58785354

IUPAC(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)[C@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)[C@H]1C(=O)O)C2=O
InChIInChI=1S/C30H20Cl2N2O6S/c1-14-2-8-18-19(10-14)27(36)30(26(18)35)24(29(38)39)23(25(40-30)16-5-9-20(31)21(32)11-16)28(37)34-17-6-3-15(4-7-17)22-12-41-13-33-22/h2-13,23-25H,1H3,(H,34,37)(H,38,39)/t23-,24-,25-,30+/m0/s1
InChIKeyDSTZOLUPVHSYOH-DNHJLFCISA-N
MW607.47 g/mol
LogP6.27
Rot. Bonds5

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

(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 58785354) has the molecular formula C30H20Cl2N2O6S and a molecular weight of 607.47 g/mol. Its IUPAC name is (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

Compound Name(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
PubChem CID58785354
Molecular FormulaC30H20Cl2N2O6S
Molecular Weight607.47 g/mol
Exact Mass606.04
IUPAC Name(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)[C@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)[C@H]1C(=O)O)C2=O
InChIInChI=1S/C30H20Cl2N2O6S/c1-14-2-8-18-19(10-14)27(36)30(26(18)35)24(29(38)39)23(25(40-30)16-5-9-20(31)21(32)11-16)28(37)34-17-6-3-15(4-7-17)22-12-41-13-33-22/h2-13,23-25H,1H3,(H,34,37)(H,38,39)/t23-,24-,25-,30+/m0/s1
InChIKeyDSTZOLUPVHSYOH-DNHJLFCISA-N
XLogP6.27
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The IUPAC name of (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 58785354) is (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid.
What is the SMILES notation for (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The canonical SMILES for (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid is Cc1ccc2c(c1)C(=O)[C@]1(O[C@@H](c3ccc(Cl)c(Cl)c3)[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)[C@H]1C(=O)O)C2=O.
What is the InChIKey of (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
The InChIKey is DSTZOLUPVHSYOH-DNHJLFCISA-N. The full InChI is InChI=1S/C30H20Cl2N2O6S/c1-14-2-8-18-19(10-14)27(36)30(26(18)35)24(29(38)39)23(25(40-30)16-5-9-20(31)21(32)11-16)28(37)34-17-6-3-15(4-7-17)22-12-41-13-33-22/h2-13,23-25H,1H3,(H,34,37)(H,38,39)/t23-,24-,25-,30+/m0/s1.
What are the key properties of (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid?
(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 607.47 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(1,3-thiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 58785354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).