N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide

C23H23N3O5S — CID 40889611

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H23N3O5S/c1-4-30-11-10-26-17-9-8-16(24-14(2)27)13-20(17)32-23(26)25-22(28)19-12-15-6-5-7-18(29-3)21(15)31-19/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,27)/b25-23-
InChIKeyPCPCBDWTZAUILH-BZZOAKBMSA-N
MW453.52 g/mol
LogP4.19
Rot. Bonds7

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 40889611) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID40889611
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H23N3O5S/c1-4-30-11-10-26-17-9-8-16(24-14(2)27)13-20(17)32-23(26)25-22(28)19-12-15-6-5-7-18(29-3)21(15)31-19/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,27)/b25-23-
InChIKeyPCPCBDWTZAUILH-BZZOAKBMSA-N
XLogP4.19
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889930
7-ethoxy-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889961
7-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40888945
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889686
7-methoxy-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889749
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 40889634
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913007
7-ethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-1-benzofuran-2-carboxamide
CID 40889820

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide (CID 40889611) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3cccc(OC)c3o2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is PCPCBDWTZAUILH-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-4-30-11-10-26-17-9-8-16(24-14(2)27)13-20(17)32-23(26)25-22(28)19-12-15-6-5-7-18(29-3)21(15)31-19/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,27)/b25-23-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 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]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40889611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).