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

C10H7Cl2N3O2S — CID 168582038

IUPAC3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1cnc(Cl)s1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-2-1-3-8(9(7)15(16)17)13-4-6-5-14-10(12)18-6/h1-3,5,13H,4H2
InChIKeyLYTRLRKVYFIHAA-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.97
Rot. Bonds4

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

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 168582038) has the molecular formula C10H7Cl2N3O2S and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID168582038
Molecular FormulaC10H7Cl2N3O2S
Molecular Weight304.16 g/mol
Exact Mass302.96
IUPAC Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1cnc(Cl)s1
InChIInChI=1S/C10H7Cl2N3O2S/c11-7-2-1-3-8(9(7)15(16)17)13-4-6-5-14-10(12)18-6/h1-3,5,13H,4H2
InChIKeyLYTRLRKVYFIHAA-UHFFFAOYSA-N
XLogP3.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.97
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

3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
CID 104835768
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)aniline
CID 168580268
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 168584225
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
3-chloro-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-2-nitroaniline
CID 142541469
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 168582038) is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1NCc1cnc(Cl)s1.
What is the InChIKey of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is LYTRLRKVYFIHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2S/c11-7-2-1-3-8(9(7)15(16)17)13-4-6-5-14-10(12)18-6/h1-3,5,13H,4H2.
What are the key properties of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 304.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 168582038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).