N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide

C22H25N3O3S2 — CID 41126679

IUPACN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2CCOC)cc1
InChIInChI=1S/C22H25N3O3S2/c1-4-29-18-8-5-16(6-9-18)13-21(27)24-22-25(11-12-28-3)19-10-7-17(23-15(2)26)14-20(19)30-22/h5-10,14H,4,11-13H2,1-3H3,(H,23,26)/b24-22-
InChIKeyCIYCPRRUQWUCBK-GYHWCHFESA-N
MW443.59 g/mol
LogP4.09
Rot. Bonds8

About N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 41126679) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID41126679
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2CCOC)cc1
InChIInChI=1S/C22H25N3O3S2/c1-4-29-18-8-5-16(6-9-18)13-21(27)24-22-25(11-12-28-3)19-10-7-17(23-15(2)26)14-20(19)30-22/h5-10,14H,4,11-13H2,1-3H3,(H,23,26)/b24-22-
InChIKeyCIYCPRRUQWUCBK-GYHWCHFESA-N
XLogP4.09
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
CID 40700401
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912282
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 3562327
2-(4-ethylsulfanylphenyl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126709
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide (CID 41126679) is N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2CCOC)cc1.
What is the InChIKey of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is CIYCPRRUQWUCBK-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-4-29-18-8-5-16(6-9-18)13-21(27)24-22-25(11-12-28-3)19-10-7-17(23-15(2)26)14-20(19)30-22/h5-10,14H,4,11-13H2,1-3H3,(H,23,26)/b24-22-.
What are the key properties of N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide?
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 41126679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).