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

C21H21FN4O4S — CID 147994282

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-3-26(9-8-18(27)29-2)21-25-15-6-4-13(11-17(15)31-21)20(28)30-16-7-5-12(19(23)24)10-14(16)22/h4-7,10-11H,3,8-9H2,1-2H3,(H3,23,24)
InChIKeyIVRPHNGYWLVRJE-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.33
Rot. Bonds8

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

(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 147994282) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID147994282
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-3-26(9-8-18(27)29-2)21-25-15-6-4-13(11-17(15)31-21)20(28)30-16-7-5-12(19(23)24)10-14(16)22/h4-7,10-11H,3,8-9H2,1-2H3,(H3,23,24)
InChIKeyIVRPHNGYWLVRJE-UHFFFAOYSA-N
XLogP3.33
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.33
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-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (CID 147994282) is (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(CC)CCC(=O)OC)sc3c2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is IVRPHNGYWLVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-3-26(9-8-18(27)29-2)21-25-15-6-4-13(11-17(15)31-21)20(28)30-16-7-5-12(19(23)24)10-14(16)22/h4-7,10-11H,3,8-9H2,1-2H3,(H3,23,24).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-[ethyl-(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.33, 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-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 147994282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).