5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

C11H10ClN3O2S — CID 113334569

IUPAC5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1cscn1
InChIInChI=1S/C11H10ClN3O2S/c1-7-2-11(15(16)17)9(12)3-10(7)13-4-8-5-18-6-14-8/h2-3,5-6,13H,4H2,1H3
InChIKeyRFYQNZRVTAOBHU-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.63
Rot. Bonds4

About 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline

5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 113334569) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID113334569
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1cscn1
InChIInChI=1S/C11H10ClN3O2S/c1-7-2-11(15(16)17)9(12)3-10(7)13-4-8-5-18-6-14-8/h2-3,5-6,13H,4H2,1H3
InChIKeyRFYQNZRVTAOBHU-UHFFFAOYSA-N
XLogP3.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.63
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'}

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Related Compounds

5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
2,5-dichloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 104726418
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
5-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55261426
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
CID 115555454

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline (CID 113334569) is 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1cscn1.
What is the InChIKey of 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is RFYQNZRVTAOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-7-2-11(15(16)17)9(12)3-10(7)13-4-8-5-18-6-14-8/h2-3,5-6,13H,4H2,1H3.
What are the key properties of 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline?
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 283.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 113334569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).