3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid

C27H17N3O3S — CID 162663444

IUPAC3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
SMILESO=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1[nH]c(C(=O)O)c2ccccc12
InChIInChI=1S/C27H17N3O3S/c31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15/h1-14,28H,(H,29,31)(H,32,33)/b20-13-
InChIKeyAZGJUSGIKZGEME-MOSHPQCFSA-N
MW463.52 g/mol
LogP6.15
Rot. Bonds4

About 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid

3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid (PubChem CID 162663444) has the molecular formula C27H17N3O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
PubChem CID162663444
Molecular FormulaC27H17N3O3S
Molecular Weight463.52 g/mol
Exact Mass463.10
IUPAC Name3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid
SMILESO=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1[nH]c(C(=O)O)c2ccccc12
InChIInChI=1S/C27H17N3O3S/c31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15/h1-14,28H,(H,29,31)(H,32,33)/b20-13-
InChIKeyAZGJUSGIKZGEME-MOSHPQCFSA-N
XLogP6.15
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid?
The IUPAC name of 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid (CID 162663444) is 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid is O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2/C1=C/c1[nH]c(C(=O)O)c2ccccc12.
What is the InChIKey of 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid?
The InChIKey is AZGJUSGIKZGEME-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H17N3O3S/c31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15/h1-14,28H,(H,29,31)(H,32,33)/b20-13-.
What are the key properties of 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid?
3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 162663444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).