(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide

C18H25N3O3S — CID 68623387

IUPAC(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide
SMILESCOCCn1/c(=N/C(=O)[C@H](CC(C)C)NC(C)=O)sc2ccccc21
InChIInChI=1S/C18H25N3O3S/c1-12(2)11-14(19-13(3)22)17(23)20-18-21(9-10-24-4)15-7-5-6-8-16(15)25-18/h5-8,12,14H,9-11H2,1-4H3,(H,19,22)/b20-18-/t14-/m0/s1
InChIKeyKRVOLAIMQFKZGQ-DPHDRGAJSA-N
MW363.48 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide

(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide (PubChem CID 68623387) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide
PubChem CID68623387
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide
SMILESCOCCn1/c(=N/C(=O)[C@H](CC(C)C)NC(C)=O)sc2ccccc21
InChIInChI=1S/C18H25N3O3S/c1-12(2)11-14(19-13(3)22)17(23)20-18-21(9-10-24-4)15-7-5-6-8-16(15)25-18/h5-8,12,14H,9-11H2,1-4H3,(H,19,22)/b20-18-/t14-/m0/s1
InChIKeyKRVOLAIMQFKZGQ-DPHDRGAJSA-N
XLogP2.33
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
2-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 16912805
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 4116935
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
CID 43938449
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
1-(2-adamantyl)-3-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]urea
CID 66860959
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4626147
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide (CID 68623387) is (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide is COCCn1/c(=N/C(=O)[C@H](CC(C)C)NC(C)=O)sc2ccccc21.
What is the InChIKey of (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide?
The InChIKey is KRVOLAIMQFKZGQ-DPHDRGAJSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-12(2)11-14(19-13(3)22)17(23)20-18-21(9-10-24-4)15-7-5-6-8-16(15)25-18/h5-8,12,14H,9-11H2,1-4H3,(H,19,22)/b20-18-/t14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide?
(2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide has a molecular weight of 363.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylpentanamide is sourced from PubChem (CID 68623387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).