2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C15H14N2O3S — CID 66395318

IUPAC2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C15H14N2O3S/c18-14(11-7-9-3-1-2-4-10(9)11)16-6-5-13-17-12(8-21-13)15(19)20/h1-4,8,11H,5-7H2,(H,16,18)(H,19,20)
InChIKeyRVYPWFSZLOYVFI-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66395318) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66395318
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C15H14N2O3S/c18-14(11-7-9-3-1-2-4-10(9)11)16-6-5-13-17-12(8-21-13)15(19)20/h1-4,8,11H,5-7H2,(H,16,18)(H,19,20)
InChIKeyRVYPWFSZLOYVFI-UHFFFAOYSA-N
XLogP1.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 166222792
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99774704
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
2-[2-(bicyclo[2.2.1]heptane-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374274
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
2-[2-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374654
2-(2-aminoethyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-4-carboxamide
CID 107221881
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66395318) is 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCNC(=O)C2Cc3ccccc32)n1.
What is the InChIKey of 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RVYPWFSZLOYVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-14(11-7-9-3-1-2-4-10(9)11)16-6-5-13-17-12(8-21-13)15(19)20/h1-4,8,11H,5-7H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66395318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).