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

C19H18N4O4S — CID 155681209

IUPAC(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCCC(=O)OC)sc3c2)cc1
InChIInChI=1S/C19H18N4O4S/c1-26-16(24)8-9-22-19-23-14-7-4-12(10-15(14)28-19)18(25)27-13-5-2-11(3-6-13)17(20)21/h2-7,10H,8-9H2,1H3,(H3,20,21)(H,22,23)
InChIKeyGEAVYWVKSDPYSR-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.77
Rot. Bonds7

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

(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155681209) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID155681209
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCCC(=O)OC)sc3c2)cc1
InChIInChI=1S/C19H18N4O4S/c1-26-16(24)8-9-22-19-23-14-7-4-12(10-15(14)28-19)18(25)27-13-5-2-11(3-6-13)17(20)21/h2-7,10H,8-9H2,1H3,(H3,20,21)(H,22,23)
InChIKeyGEAVYWVKSDPYSR-UHFFFAOYSA-N
XLogP2.77
TPSA127.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
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-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (CID 155681209) is (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(NCCC(=O)OC)sc3c2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is GEAVYWVKSDPYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-26-16(24)8-9-22-19-23-14-7-4-12(10-15(14)28-19)18(25)27-13-5-2-11(3-6-13)17(20)21/h2-7,10H,8-9H2,1H3,(H3,20,21)(H,22,23).
What are the key properties of (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).