2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H15N3O3S2 — CID 66374533

IUPAC2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CNC(=O)NCCc2nc(C(=O)O)cs2)s1
InChIInChI=1S/C13H15N3O3S2/c1-8-2-3-9(21-8)6-15-13(19)14-5-4-11-16-10(7-20-11)12(17)18/h2-3,7H,4-6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXKQJJLOOZVQVPF-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374533) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374533
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CNC(=O)NCCc2nc(C(=O)O)cs2)s1
InChIInChI=1S/C13H15N3O3S2/c1-8-2-3-9(21-8)6-15-13(19)14-5-4-11-16-10(7-20-11)12(17)18/h2-3,7H,4-6H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyXKQJJLOOZVQVPF-UHFFFAOYSA-N
XLogP2.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498
2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106420280
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374533) is 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(CNC(=O)NCCc2nc(C(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XKQJJLOOZVQVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8-2-3-9(21-8)6-15-13(19)14-5-4-11-16-10(7-20-11)12(17)18/h2-3,7H,4-6H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).