N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide

C21H24N2O5S2 — CID 25407221

IUPACN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C21H24N2O5S2/c1-27-14-13-23-18-6-3-4-7-19(18)29-21(23)22-20(24)8-5-15-30(25,26)17-11-9-16(28-2)10-12-17/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-
InChIKeyGUVRPAUATWUCCS-DQRAZIAOSA-N
MW448.57 g/mol
LogP3.04
Rot. Bonds9

About N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 25407221) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID25407221
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C21H24N2O5S2/c1-27-14-13-23-18-6-3-4-7-19(18)29-21(23)22-20(24)8-5-15-30(25,26)17-11-9-16(28-2)10-12-17/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-
InChIKeyGUVRPAUATWUCCS-DQRAZIAOSA-N
XLogP3.04
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407261
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide (CID 25407221) is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide is COCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2ccccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is GUVRPAUATWUCCS-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-27-14-13-23-18-6-3-4-7-19(18)29-21(23)22-20(24)8-5-15-30(25,26)17-11-9-16(28-2)10-12-17/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide?
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 448.57 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 25407221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).