2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C14H11N3O3S — CID 91645018

IUPAC2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1cc2ccccn2c1
InChIInChI=1S/C14H11N3O3S/c18-13(9-5-10-3-1-2-4-17(10)7-9)15-6-12-16-11(8-21-12)14(19)20/h1-5,7-8H,6H2,(H,15,18)(H,19,20)
InChIKeyBDDBNQQDGTVPNI-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.02
Rot. Bonds4

About 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91645018) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID91645018
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)c1cc2ccccn2c1
InChIInChI=1S/C14H11N3O3S/c18-13(9-5-10-3-1-2-4-17(10)7-9)15-6-12-16-11(8-21-12)14(19)20/h1-5,7-8H,6H2,(H,15,18)(H,19,20)
InChIKeyBDDBNQQDGTVPNI-UHFFFAOYSA-N
XLogP2.02
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-(benzamidomethyl)-1,3-thiazole-4-carboxylate
CID 7140214
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380263
N-[(4-bromophenyl)methyl]indolizine-2-carboxamide
CID 46388312
N-[(4-methylphenyl)methyl]indolizine-2-carboxamide
CID 46388289
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
2-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379887
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
N-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 51328953
2-[[(2,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379482

Frequently Asked Questions

What is the IUPAC name of 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 91645018) is 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)c1cc2ccccn2c1.
What is the InChIKey of 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BDDBNQQDGTVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-13(9-5-10-3-1-2-4-17(10)7-9)15-6-12-16-11(8-21-12)14(19)20/h1-5,7-8H,6H2,(H,15,18)(H,19,20).
What are the key properties of 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(indolizine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91645018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).