N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C22H25ClN2O4S2 — CID 16838195

IUPACN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H25ClN2O4S2/c1-4-29-12-11-25-19-10-7-17(23)14-20(19)30-22(25)24-21(26)13-16-5-8-18(9-6-16)31(27,28)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3/b24-22-
InChIKeyPKXZCFANUQVBLB-GYHWCHFESA-N
MW481.04 g/mol
LogP4.24
Rot. Bonds8

About N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 16838195) has the molecular formula C22H25ClN2O4S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID16838195
Molecular FormulaC22H25ClN2O4S2
Molecular Weight481.04 g/mol
Exact Mass480.09
IUPAC NameN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H25ClN2O4S2/c1-4-29-12-11-25-19-10-7-17(23)14-20(19)30-22(25)24-21(26)13-16-5-8-18(9-6-16)31(27,28)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3/b24-22-
InChIKeyPKXZCFANUQVBLB-GYHWCHFESA-N
XLogP4.24
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937285
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
CID 40700401
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43938197
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 3598018
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362645
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
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-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 16838195) is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is PKXZCFANUQVBLB-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O4S2/c1-4-29-12-11-25-19-10-7-17(23)14-20(19)30-22(25)24-21(26)13-16-5-8-18(9-6-16)31(27,28)15(2)3/h5-10,14-15H,4,11-13H2,1-3H3/b24-22-.
What are the key properties of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 481.04 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16838195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).