4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid

C18H11F2N3O3S2 — CID 58295501

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C18H11F2N3O3S2/c1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11/h2-7H,1H3,(H,22,24)(H,25,26)
InChIKeyNCLOBNVQTFGFTM-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.66
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58295501) has the molecular formula C18H11F2N3O3S2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58295501
Molecular FormulaC18H11F2N3O3S2
Molecular Weight419.43 g/mol
Exact Mass419.02
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C18H11F2N3O3S2/c1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11/h2-7H,1H3,(H,22,24)(H,25,26)
InChIKeyNCLOBNVQTFGFTM-UHFFFAOYSA-N
XLogP4.66
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid (CID 58295501) is 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cn4ccsc4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is NCLOBNVQTFGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O3S2/c1-8-2-3-9(14(20)13(8)19)10-7-28-16(12(10)17(25)26)22-15(24)11-6-23-4-5-27-18(23)21-11/h2-7H,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 419.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-(imidazo[2,1-b][1,3]thiazole-6-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).