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

C20H17N3O3S — CID 25225334

IUPAC2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1
InChIInChI=1S/C20H17N3O3S/c1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24/h4-8,21H,1-3H3,(H,23,24)(H,25,26)/b14-7-
InChIKeyMPJXIIOYNCHURU-AUWJEWJLSA-N
MW379.44 g/mol
LogP4.25
Rot. Bonds3

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

2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 25225334) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID25225334
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1
InChIInChI=1S/C20H17N3O3S/c1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24/h4-8,21H,1-3H3,(H,23,24)(H,25,26)/b14-7-
InChIKeyMPJXIIOYNCHURU-AUWJEWJLSA-N
XLogP4.25
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.25
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 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 25225334) is 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1nc(-c2ccc3c(c2)/C(=C/c2[nH]c(C)c(C(=O)O)c2C)C(=O)N3)cs1.
What is the InChIKey of 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is MPJXIIOYNCHURU-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-9-16(21-10(2)18(9)20(25)26)7-14-13-6-12(17-8-27-11(3)22-17)4-5-15(13)23-19(14)24/h4-8,21H,1-3H3,(H,23,24)(H,25,26)/b14-7-.
What are the key properties of 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(Z)-[5-(2-methyl-1,3-thiazol-4-yl)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 25225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).