2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide

C19H19N5O3S — CID 166210473

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2n1C
InChIInChI=1S/C19H19N5O3S/c1-12(19-22-14-8-4-5-9-15(14)24(19)2)21-17(25)11-20-18-13-7-3-6-10-16(13)28(26,27)23-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyGJZXGGGFGYSQSY-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.49
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide (PubChem CID 166210473) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
PubChem CID166210473
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2n1C
InChIInChI=1S/C19H19N5O3S/c1-12(19-22-14-8-4-5-9-15(14)24(19)2)21-17(25)11-20-18-13-7-3-6-10-16(13)28(26,27)23-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyGJZXGGGFGYSQSY-UHFFFAOYSA-N
XLogP1.49
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 751118
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 4082682
2-methoxy-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 751110
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
2-(2-methoxyethylamino)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 119890038
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135932416
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 124571675
2-(4-ethylpiperazin-1-yl)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 131944683
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137127135

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide (CID 166210473) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide is CC(NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1nc2ccccc2n1C.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide?
The InChIKey is GJZXGGGFGYSQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12(19-22-14-8-4-5-9-15(14)24(19)2)21-17(25)11-20-18-13-7-3-6-10-16(13)28(26,27)23-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 166210473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).