N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide

C18H19N3O2S — CID 7928957

IUPACN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)N/N=c2/sc3ccccc3n2C)cc1
InChIInChI=1S/C18H19N3O2S/c1-13-7-9-14(10-8-13)23-12-11-17(22)19-20-18-21(2)15-5-3-4-6-16(15)24-18/h3-10H,11-12H2,1-2H3,(H,19,22)/b20-18+
InChIKeyGNXNTMODPDYXLK-CZIZESTLSA-N
MW341.44 g/mol
LogP2.95
Rot. Bonds5

About N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide (PubChem CID 7928957) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
PubChem CID7928957
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)N/N=c2/sc3ccccc3n2C)cc1
InChIInChI=1S/C18H19N3O2S/c1-13-7-9-14(10-8-13)23-12-11-17(22)19-20-18-21(2)15-5-3-4-6-16(15)24-18/h3-10H,11-12H2,1-2H3,(H,19,22)/b20-18+
InChIKeyGNXNTMODPDYXLK-CZIZESTLSA-N
XLogP2.95
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-propanoylphenoxy)acetamide
CID 7928967
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
3-methyl-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
CID 42989923
2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928877
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-propylsulfonylacetamide
CID 76869138
2,5-dimethoxy-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 16556778
2-(2,4-dichlorophenoxy)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 4054497
2-(benzylcarbamoylamino)-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 46560431
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-nitropyrazol-1-yl)propanamide
CID 76869184

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide?
The IUPAC name of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide (CID 7928957) is N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide?
The canonical SMILES for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide is Cc1ccc(OCCC(=O)N/N=c2/sc3ccccc3n2C)cc1.
What is the InChIKey of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide?
The InChIKey is GNXNTMODPDYXLK-CZIZESTLSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-7-9-14(10-8-13)23-12-11-17(22)19-20-18-21(2)15-5-3-4-6-16(15)24-18/h3-10H,11-12H2,1-2H3,(H,19,22)/b20-18+.
What are the key properties of N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide?
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide has a molecular weight of 341.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 7928957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).