N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

C23H27N3O6S2 — CID 25408098

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H27N3O6S2/c1-4-32-13-12-26-20-10-5-17(24-16(2)27)15-21(20)33-23(26)25-22(28)11-14-34(29,30)19-8-6-18(31-3)7-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,27)/b25-23-
InChIKeyAHFURHXZFSOSEK-BZZOAKBMSA-N
MW505.62 g/mol
LogP3.00
Rot. Bonds10

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (PubChem CID 25408098) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
PubChem CID25408098
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H27N3O6S2/c1-4-32-13-12-26-20-10-5-17(24-16(2)27)15-21(20)33-23(26)25-22(28)11-14-34(29,30)19-8-6-18(31-3)7-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,27)/b25-23-
InChIKeyAHFURHXZFSOSEK-BZZOAKBMSA-N
XLogP3.00
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913007
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
3-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324224
N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40849357
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide (CID 25408098) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is CCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(OC)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
The InChIKey is AHFURHXZFSOSEK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-4-32-13-12-26-20-10-5-17(24-16(2)27)15-21(20)33-23(26)25-22(28)11-14-34(29,30)19-8-6-18(31-3)7-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,24,27)/b25-23-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide has a molecular weight of 505.62 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 25408098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).