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

C20H19FN4O4S — CID 155681187

IUPAC(4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C20H19FN4O4S/c1-25(8-7-17(26)28-2)20-24-14-5-3-12(10-16(14)30-20)19(27)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23)
InChIKeyHEODTPOWBYMGQV-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.94
Rot. Bonds7

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

(4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155681187) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID155681187
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)OC)sc3c2)c(F)c1
InChIInChI=1S/C20H19FN4O4S/c1-25(8-7-17(26)28-2)20-24-14-5-3-12(10-16(14)30-20)19(27)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23)
InChIKeyHEODTPOWBYMGQV-UHFFFAOYSA-N
XLogP2.94
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.94
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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Related Compounds

US11447480, Example 75
CID 148146186
US11447480, Example 76
CID 148471057
US11447480, Example 56
CID 149141449
US11447480, Example 85
CID 149348759
US11447480, Example 77
CID 151963491
N-(1,3-Benzothiazol-2-YL)-4-ethoxybenzamide
CID 673613
4-Methylphenyl 2-methyl-1,3-benzothiazole-6-carboxylate
CID 976399
4-isopropoxy-N-{[(6-methyl-1,3-benzothiazol-2-yl)amino]carbonothioyl}benzamide
CID 1339460
[4-(3-Methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone
CID 5308427
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
6-{[4-(3-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 16011665
2-(Morpholin-4-YL)-N-[(4-propoxyphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 20886726

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate (CID 155681187) is (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc3nc(N(C)CCC(=O)OC)sc3c2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HEODTPOWBYMGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c1-25(8-7-17(26)28-2)20-24-14-5-3-12(10-16(14)30-20)19(27)29-15-6-4-11(18(22)23)9-13(15)21/h3-6,9-10H,7-8H2,1-2H3,(H3,22,23).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 2.94, 7 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-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).