4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid

C14H11FN2O3S — CID 87182657

IUPAC4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
SMILESCC(=O)Nc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C14H11FN2O3S/c1-8(18)16-14-17-11(7-21-14)5-4-9-2-3-10(13(19)20)6-12(9)15/h2-7H,1H3,(H,19,20)(H,16,17,18)/b5-4+
InChIKeyAZUOLFYEVDVRIE-SNAWJCMRSA-N
MW306.32 g/mol
LogP3.11
Rot. Bonds4

About 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid

4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid (PubChem CID 87182657) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
PubChem CID87182657
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid
SMILESCC(=O)Nc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1
InChIInChI=1S/C14H11FN2O3S/c1-8(18)16-14-17-11(7-21-14)5-4-9-2-3-10(13(19)20)6-12(9)15/h2-7H,1H3,(H,19,20)(H,16,17,18)/b5-4+
InChIKeyAZUOLFYEVDVRIE-SNAWJCMRSA-N
XLogP3.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid (CID 87182657) is 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid is CC(=O)Nc1nc(/C=C/c2ccc(C(=O)O)cc2F)cs1.
What is the InChIKey of 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid?
The InChIKey is AZUOLFYEVDVRIE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-8(18)16-14-17-11(7-21-14)5-4-9-2-3-10(13(19)20)6-12(9)15/h2-7H,1H3,(H,19,20)(H,16,17,18)/b5-4+.
What are the key properties of 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid?
4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-acetamido-1,3-thiazol-4-yl)ethenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 87182657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).