2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid

C16H16FN5O3S — CID 89465051

IUPAC2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(C(C)C(=O)O)c3)c(F)cc2s1
InChIInChI=1S/C16H16FN5O3S/c1-3-18-15(25)21-16-20-12-4-10(11(17)5-13(12)26-16)9-6-19-22(7-9)8(2)14(23)24/h4-8H,3H2,1-2H3,(H,23,24)(H2,18,20,21,25)
InChIKeyKLERQKUEIGFXSH-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid

2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid (PubChem CID 89465051) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid
PubChem CID89465051
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Name2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(C(C)C(=O)O)c3)c(F)cc2s1
InChIInChI=1S/C16H16FN5O3S/c1-3-18-15(25)21-16-20-12-4-10(11(17)5-13(12)26-16)9-6-19-22(7-9)8(2)14(23)24/h4-8H,3H2,1-2H3,(H,23,24)(H2,18,20,21,25)
InChIKeyKLERQKUEIGFXSH-UHFFFAOYSA-N
XLogP3.09
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89172846
CID 89172846
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea
CID 158008842
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
(2S)-2-[4-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034160
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633840
N-(6-amino-1,3-benzothiazol-2-yl)-2-(4-methylpyrazol-1-yl)propanamide
CID 60873659
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
(2R)-2-[4-(3-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 97034163
3-amino-N-(5,6-difluoro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119758517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid (CID 89465051) is 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid is CCNC(=O)Nc1nc2cc(-c3cnn(C(C)C(=O)O)c3)c(F)cc2s1.
What is the InChIKey of 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is KLERQKUEIGFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-3-18-15(25)21-16-20-12-4-10(11(17)5-13(12)26-16)9-6-19-22(7-9)8(2)14(23)24/h4-8H,3H2,1-2H3,(H,23,24)(H2,18,20,21,25).
What are the key properties of 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid?
2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 89465051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).