2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H12FN3O3S — CID 66381509

IUPAC2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1cccc(F)c1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-2-8(4-9)5-15-13(20)16-6-11-17-10(7-21-11)12(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,20)
InChIKeySZIFZOYVUKMAKK-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.98
Rot. Bonds5

About 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381509) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381509
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1cccc(F)c1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-2-8(4-9)5-15-13(20)16-6-11-17-10(7-21-11)12(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,20)
InChIKeySZIFZOYVUKMAKK-UHFFFAOYSA-N
XLogP1.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
2-[(4-fluorophenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46149440
2-[[(3-iodophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379765
2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379783
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66381509) is 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1cccc(F)c1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SZIFZOYVUKMAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-3-1-2-8(4-9)5-15-13(20)16-6-11-17-10(7-21-11)12(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).