N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide

C22H24Cl2N2O4S2 — CID 25407079

IUPACN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C22H24Cl2N2O4S2/c1-3-30-13-12-26-20-17(23)10-11-18(24)21(20)31-22(26)25-19(27)5-4-14-32(28,29)16-8-6-15(2)7-9-16/h6-11H,3-5,12-14H2,1-2H3/b25-22-
InChIKeyUOYWOHSCVOXUTH-LVWGJNHUSA-N
MW515.48 g/mol
LogP5.04
Rot. Bonds9

About N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 25407079) has the molecular formula C22H24Cl2N2O4S2 and a molecular weight of 515.48 g/mol. Its IUPAC name is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID25407079
Molecular FormulaC22H24Cl2N2O4S2
Molecular Weight515.48 g/mol
Exact Mass514.06
IUPAC NameN-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C22H24Cl2N2O4S2/c1-3-30-13-12-26-20-17(23)10-11-18(24)21(20)31-22(26)25-19(27)5-4-14-32(28,29)16-8-6-15(2)7-9-16/h6-11H,3-5,12-14H2,1-2H3/b25-22-
InChIKeyUOYWOHSCVOXUTH-LVWGJNHUSA-N
XLogP5.04
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.04
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-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 42524758
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920

Frequently Asked Questions

What is the IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (CID 25407079) is N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is CCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is UOYWOHSCVOXUTH-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S2/c1-3-30-13-12-26-20-17(23)10-11-18(24)21(20)31-22(26)25-19(27)5-4-14-32(28,29)16-8-6-15(2)7-9-16/h6-11H,3-5,12-14H2,1-2H3/b25-22-.
What are the key properties of N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 515.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 25407079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).