(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate

C23H25FN4O4S — CID 155681182

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CC(C)(C)C(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-5-28(12-23(2,3)21(30)31-4)22-27-16-8-6-14(11-18(16)33-22)20(29)32-17-9-7-13(19(25)26)10-15(17)24/h6-11H,5,12H2,1-4H3,(H3,25,26)
InChIKeyZUFSPRICYDWKPO-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.96
Rot. Bonds8

About (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155681182) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID155681182
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CC(C)(C)C(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C23H25FN4O4S/c1-5-28(12-23(2,3)21(30)31-4)22-27-16-8-6-14(11-18(16)33-22)20(29)32-17-9-7-13(19(25)26)10-15(17)24/h6-11H,5,12H2,1-4H3,(H3,25,26)
InChIKeyZUFSPRICYDWKPO-UHFFFAOYSA-N
XLogP3.96
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (CID 155681182) is (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CC(C)(C)C(=O)OC)sc3c2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZUFSPRICYDWKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-5-28(12-23(2,3)21(30)31-4)22-27-16-8-6-14(11-18(16)33-22)20(29)32-17-9-7-13(19(25)26)10-15(17)24/h6-11H,5,12H2,1-4H3,(H3,25,26).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).