N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide

C16H19N3O4S — CID 52860951

IUPACN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCCc1nc(CCNC(=O)c2cc(OC)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H19N3O4S/c1-4-13-10(2)24-15(18-13)7-8-17-16(20)12-9-11(23-3)5-6-14(12)19(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyHOVLGVYEAWVKEA-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.90
Rot. Bonds7

About N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide

N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 52860951) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
PubChem CID52860951
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide
SMILESCCc1nc(CCNC(=O)c2cc(OC)ccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C16H19N3O4S/c1-4-13-10(2)24-15(18-13)7-8-17-16(20)12-9-11(23-3)5-6-14(12)19(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyHOVLGVYEAWVKEA-UHFFFAOYSA-N
XLogP2.90
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2,5-difluorobenzamide
CID 52860990
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-5-fluoro-2-nitrobenzamide
CID 61474759
5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
CID 96515513
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-methoxy-2-nitrobenzamide
CID 52754815
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679950
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
5-methoxy-2-nitro-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 47847319
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111297395

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide (CID 52860951) is N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide is CCc1nc(CCNC(=O)c2cc(OC)ccc2[N+](=O)[O-])sc1C.
What is the InChIKey of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is HOVLGVYEAWVKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-4-13-10(2)24-15(18-13)7-8-17-16(20)12-9-11(23-3)5-6-14(12)19(21)22/h5-6,9H,4,7-8H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide?
N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 349.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 52860951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).