3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid

C22H23FN4O4S — CID 146843550

IUPAC3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)s/c(=N\CC(C)(C)C(=O)O)n3CC)c(F)c1
InChIInChI=1S/C22H23FN4O4S/c1-4-27-15-7-5-13(10-17(15)32-21(27)26-11-22(2,3)20(29)30)19(28)31-16-8-6-12(18(24)25)9-14(16)23/h5-10H,4,11H2,1-3H3,(H3,24,25)(H,29,30)/b26-21-
InChIKeySGPPNKFJQBPHBP-QLYXXIJNSA-N
MW458.52 g/mol
LogP3.38
Rot. Bonds7

About 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid

3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid (PubChem CID 146843550) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid
PubChem CID146843550
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)s/c(=N\CC(C)(C)C(=O)O)n3CC)c(F)c1
InChIInChI=1S/C22H23FN4O4S/c1-4-27-15-7-5-13(10-17(15)32-21(27)26-11-22(2,3)20(29)30)19(28)31-16-8-6-12(18(24)25)9-14(16)23/h5-10H,4,11H2,1-3H3,(H3,24,25)(H,29,30)/b26-21-
InChIKeySGPPNKFJQBPHBP-QLYXXIJNSA-N
XLogP3.38
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid (CID 146843550) is 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3c(c2)s/c(=N\CC(C)(C)C(=O)O)n3CC)c(F)c1.
What is the InChIKey of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid?
The InChIKey is SGPPNKFJQBPHBP-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-4-27-15-7-5-13(10-17(15)32-21(27)26-11-22(2,3)20(29)30)19(28)31-16-8-6-12(18(24)25)9-14(16)23/h5-10H,4,11H2,1-3H3,(H3,24,25)(H,29,30)/b26-21-.
What are the key properties of 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid?
3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-3-ethyl-1,3-benzothiazol-2-ylidene]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146843550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).