N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide

C26H25FN4O5S2 — CID 121044537

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C26H25FN4O5S2/c1-3-36-15-14-31-23-13-10-21(28-17(2)32)16-24(23)37-26(31)29-25(33)18-4-8-20(9-5-18)30-38(34,35)22-11-6-19(27)7-12-22/h4-13,16,30H,3,14-15H2,1-2H3,(H,28,32)/b29-26-
InChIKeyMIGNVINBTQBIQK-WCTVFOPTSA-N
MW556.64 g/mol
LogP4.38
Rot. Bonds9

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121044537) has the molecular formula C26H25FN4O5S2 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID121044537
Molecular FormulaC26H25FN4O5S2
Molecular Weight556.64 g/mol
Exact Mass556.13
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C26H25FN4O5S2/c1-3-36-15-14-31-23-13-10-21(28-17(2)32)16-24(23)37-26(31)29-25(33)18-4-8-20(9-5-18)30-38(34,35)22-11-6-19(27)7-12-22/h4-13,16,30H,3,14-15H2,1-2H3,(H,28,32)/b29-26-
InChIKeyMIGNVINBTQBIQK-WCTVFOPTSA-N
XLogP4.38
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045397
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 43979868
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044614
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121044537) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is MIGNVINBTQBIQK-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H25FN4O5S2/c1-3-36-15-14-31-23-13-10-21(28-17(2)32)16-24(23)37-26(31)29-25(33)18-4-8-20(9-5-18)30-38(34,35)22-11-6-19(27)7-12-22/h4-13,16,30H,3,14-15H2,1-2H3,(H,28,32)/b29-26-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 556.64 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).