2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide

C20H22N4O3S — CID 9031104

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
SMILESCOc1ccc(C/C(C)=N\NC(=O)CNc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-13(10-14-8-9-16(26-2)17(11-14)27-3)23-24-19(25)12-21-20-22-15-6-4-5-7-18(15)28-20/h4-9,11H,10,12H2,1-3H3,(H,21,22)(H,24,25)/b23-13-
InChIKeyOIZZVUPSPZQIBU-QRVIBDJDSA-N
MW398.49 g/mol
LogP3.46
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide (PubChem CID 9031104) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
PubChem CID9031104
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
SMILESCOc1ccc(C/C(C)=N\NC(=O)CNc2nc3ccccc3s2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-13(10-14-8-9-16(26-2)17(11-14)27-3)23-24-19(25)12-21-20-22-15-6-4-5-7-18(15)28-20/h4-9,11H,10,12H2,1-3H3,(H,21,22)(H,24,25)/b23-13-
InChIKeyOIZZVUPSPZQIBU-QRVIBDJDSA-N
XLogP3.46
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
[1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]urea
CID 2732243
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
CID 18280901
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-thiophen-2-ylpropylideneamino]acetamide
CID 9031058
2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
CID 74223661
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 9316065
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 2876719

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide (CID 9031104) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide is COc1ccc(C/C(C)=N\NC(=O)CNc2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide?
The InChIKey is OIZZVUPSPZQIBU-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13(10-14-8-9-16(26-2)17(11-14)27-3)23-24-19(25)12-21-20-22-15-6-4-5-7-18(15)28-20/h4-9,11H,10,12H2,1-3H3,(H,21,22)(H,24,25)/b23-13-.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 9031104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).