N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide

C16H17N3O3S — CID 76879188

IUPACN-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(C=Cc2ccc(C(C)C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H17N3O3S/c1-10(2)12-6-4-11(8-13(12)19(21)22)5-7-15-18-9-14(23-15)16(20)17-3/h4-10H,1-3H3,(H,17,20)
InChIKeyIVJLPEMRURAVTE-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.70
Rot. Bonds5

About N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide

N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide (PubChem CID 76879188) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide
PubChem CID76879188
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(C=Cc2ccc(C(C)C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H17N3O3S/c1-10(2)12-6-4-11(8-13(12)19(21)22)5-7-15-18-9-14(23-15)16(20)17-3/h4-10H,1-3H3,(H,17,20)
InChIKeyIVJLPEMRURAVTE-UHFFFAOYSA-N
XLogP3.70
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-[(Z)-2-[5-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]propanoic acid
CID 97464267
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
2-[(E)-2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 75532398
8-nitro-2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline
CID 16797010
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
N-methyl-2-[(E)-2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxamide
CID 75535793
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
CID 16959669

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide (CID 76879188) is N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(C=Cc2ccc(C(C)C)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IVJLPEMRURAVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10(2)12-6-4-11(8-13(12)19(21)22)5-7-15-18-9-14(23-15)16(20)17-3/h4-10H,1-3H3,(H,17,20).
What are the key properties of N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide?
N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(3-nitro-4-propan-2-ylphenyl)ethenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 76879188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).