2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C19H21N3O2S2 — CID 18894702

IUPAC2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(N)c3)sc2c1
InChIInChI=1S/C19H21N3O2S2/c1-3-16(25-14-7-5-6-12(20)10-14)18(23)22-19-21-15-9-8-13(24-4-2)11-17(15)26-19/h5-11,16H,3-4,20H2,1-2H3,(H,21,22,23)
InChIKeyMMQAANNYSSQEFY-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.79
Rot. Bonds7

About 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 18894702) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID18894702
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(N)c3)sc2c1
InChIInChI=1S/C19H21N3O2S2/c1-3-16(25-14-7-5-6-12(20)10-14)18(23)22-19-21-15-9-8-13(24-4-2)11-17(15)26-19/h5-11,16H,3-4,20H2,1-2H3,(H,21,22,23)
InChIKeyMMQAANNYSSQEFY-UHFFFAOYSA-N
XLogP4.79
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2235339
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23744805
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2978758
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320144
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321152
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23772249
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898814
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23830338
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 18894702) is 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(N)c3)sc2c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is MMQAANNYSSQEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-3-16(25-14-7-5-6-12(20)10-14)18(23)22-19-21-15-9-8-13(24-4-2)11-17(15)26-19/h5-11,16H,3-4,20H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 387.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18894702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).