N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide

C18H18ClN3O3S — CID 135883720

IUPACN-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18ClN3O3S/c1-22(12-13-5-4-6-14(19)11-13)17(23)9-10-20-18-15-7-2-3-8-16(15)26(24,25)21-18/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyAJKATTPFCUYGTA-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.43
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide

N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide (PubChem CID 135883720) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
PubChem CID135883720
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H18ClN3O3S/c1-22(12-13-5-4-6-14(19)11-13)17(23)9-10-20-18-15-7-2-3-8-16(15)26(24,25)21-18/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyAJKATTPFCUYGTA-UHFFFAOYSA-N
XLogP2.43
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,3-dimethylbutanamide
CID 135857752
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 135856824
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135634868
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135920862
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
N-(4-chloro-2-methylphenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135995508
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-[(3-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
CID 78790869

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide (CID 135883720) is N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide is CN(Cc1cccc(Cl)c1)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide?
The InChIKey is AJKATTPFCUYGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-22(12-13-5-4-6-14(19)11-13)17(23)9-10-20-18-15-7-2-3-8-16(15)26(24,25)21-18/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide?
N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide has a molecular weight of 391.88 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylpropanamide is sourced from PubChem (CID 135883720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).