3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

C12H12ClN3O2S — CID 113459308

IUPAC3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCc1ncsc1CN(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-8-11(19-7-14-8)6-15(2)10-5-3-4-9(13)12(10)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyAGWKYSKUJDKJFG-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.65
Rot. Bonds4

About 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 113459308) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID113459308
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCc1ncsc1CN(C)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2S/c1-8-11(19-7-14-8)6-15(2)10-5-3-4-9(13)12(10)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyAGWKYSKUJDKJFG-UHFFFAOYSA-N
XLogP3.65
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.65
H-Bond Donors ≤ 50
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

(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
CID 78952529
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 104540410
2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
CID 79512320
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
1-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]propan-1-one
CID 112677450
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
4-(chloromethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 105067467
2-(ethylaminomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63836968
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
CID 82900255
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]pyridine-4-carboxylic acid
CID 114288707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 113459308) is 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is Cc1ncsc1CN(C)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is AGWKYSKUJDKJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-8-11(19-7-14-8)6-15(2)10-5-3-4-9(13)12(10)16(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 297.77 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 113459308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).