2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid

C24H22N6O3S — CID 19029497

IUPAC2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(NCc2ccc(-c3ccccc3-c3nnnn3C(=O)C3CC3)cc2)nc1C(=O)O
InChIInChI=1S/C24H22N6O3S/c1-2-19-20(23(32)33)26-24(34-19)25-13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)21-27-28-29-30(21)22(31)16-11-12-16/h3-10,16H,2,11-13H2,1H3,(H,25,26)(H,32,33)
InChIKeyFOTFSRGWUPXMRW-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.39
Rot. Bonds8

About 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid

2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 19029497) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID19029497
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(NCc2ccc(-c3ccccc3-c3nnnn3C(=O)C3CC3)cc2)nc1C(=O)O
InChIInChI=1S/C24H22N6O3S/c1-2-19-20(23(32)33)26-24(34-19)25-13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)21-27-28-29-30(21)22(31)16-11-12-16/h3-10,16H,2,11-13H2,1H3,(H,25,26)(H,32,33)
InChIKeyFOTFSRGWUPXMRW-UHFFFAOYSA-N
XLogP4.39
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 19029497) is 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(NCc2ccc(-c3ccccc3-c3nnnn3C(=O)C3CC3)cc2)nc1C(=O)O.
What is the InChIKey of 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is FOTFSRGWUPXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-2-19-20(23(32)33)26-24(34-19)25-13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)21-27-28-29-30(21)22(31)16-11-12-16/h3-10,16H,2,11-13H2,1H3,(H,25,26)(H,32,33).
What are the key properties of 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid?
2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[1-(cyclopropanecarbonyl)tetrazol-5-yl]phenyl]phenyl]methylamino]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 19029497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).