1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone

C12H9Cl2N3O3S — CID 118352333

IUPAC1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C12H9Cl2N3O3S/c1-6(18)11-16-10(17(19)20)12(21-11)15-5-7-2-3-8(13)9(14)4-7/h2-4,15H,5H2,1H3
InChIKeyFUFPOFJRUAOXRH-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.17
Rot. Bonds5

About 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone

1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone (PubChem CID 118352333) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone
PubChem CID118352333
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C12H9Cl2N3O3S/c1-6(18)11-16-10(17(19)20)12(21-11)15-5-7-2-3-8(13)9(14)4-7/h2-4,15H,5H2,1H3
InChIKeyFUFPOFJRUAOXRH-UHFFFAOYSA-N
XLogP4.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.17
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

4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
3-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]propanamide
CID 66934224
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353
ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
CID 162517450
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid
CID 54757812

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone (CID 118352333) is 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone is CC(=O)c1nc([N+](=O)[O-])c(NCc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone?
The InChIKey is FUFPOFJRUAOXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c1-6(18)11-16-10(17(19)20)12(21-11)15-5-7-2-3-8(13)9(14)4-7/h2-4,15H,5H2,1H3.
What are the key properties of 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone?
1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone has a molecular weight of 346.20 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dichlorophenyl)methylamino]-4-nitro-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 118352333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).