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

C23H26N4O4S — CID 155681188

IUPAC(4-carbamimidoylphenyl) 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)cc1
InChIInChI=1S/C23H26N4O4S/c1-5-27(13-23(2,3)21(29)30-4)22-26-17-11-8-15(12-18(17)32-22)20(28)31-16-9-6-14(7-10-16)19(24)25/h6-12H,5,13H2,1-4H3,(H3,24,25)
InChIKeyBKQYLYAIOFKTAN-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.83
Rot. Bonds8

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

(4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 155681188) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID155681188
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(4-carbamimidoylphenyl) 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)cc1
InChIInChI=1S/C23H26N4O4S/c1-5-27(13-23(2,3)21(29)30-4)22-26-17-11-8-15(12-18(17)32-22)20(28)31-16-9-6-14(7-10-16)19(24)25/h6-12H,5,13H2,1-4H3,(H3,24,25)
InChIKeyBKQYLYAIOFKTAN-UHFFFAOYSA-N
XLogP3.83
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.83
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

N-(1,3-benzothiazol-2-yl)-N'-(4-propoxybenzoyl)thiourea
CID 1719089
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
Ethyl 1-{2-[(6-ethoxy-1,3-benzothiazol-2-YL)carbamoyl]ethyl}-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4126008
[4-(3-Methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone
CID 5308427
Ethyl 2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxylate
CID 16011252

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate (CID 155681188) is (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 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)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is BKQYLYAIOFKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-5-27(13-23(2,3)21(29)30-4)22-26-17-11-8-15(12-18(17)32-22)20(28)31-16-9-6-14(7-10-16)19(24)25/h6-12H,5,13H2,1-4H3,(H3,24,25).
What are the key properties of (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate?
(4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[ethyl-(3-methoxy-2,2-dimethyl-3-oxopropyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 155681188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).