2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline

C12H12IN3O2S — CID 66094316

IUPAC2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1csc(C(C)Nc2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C12H12IN3O2S/c1-7-6-19-12(14-7)8(2)15-11-4-3-9(16(17)18)5-10(11)13/h3-6,8,15H,1-2H3
InChIKeyAJZJCHKEVVERSB-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.14
Rot. Bonds4

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

2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline (PubChem CID 66094316) has the molecular formula C12H12IN3O2S and a molecular weight of 389.22 g/mol. Its IUPAC name is 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
PubChem CID66094316
Molecular FormulaC12H12IN3O2S
Molecular Weight389.22 g/mol
Exact Mass388.97
IUPAC Name2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
SMILESCc1csc(C(C)Nc2ccc([N+](=O)[O-])cc2I)n1
InChIInChI=1S/C12H12IN3O2S/c1-7-6-19-12(14-7)8(2)15-11-4-3-9(16(17)18)5-10(11)13/h3-6,8,15H,1-2H3
InChIKeyAJZJCHKEVVERSB-UHFFFAOYSA-N
XLogP4.14
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420
4-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091422
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 82813994
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-methoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitroaniline
CID 43717813
3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 63091921
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline (CID 66094316) is 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline is Cc1csc(C(C)Nc2ccc([N+](=O)[O-])cc2I)n1.
What is the InChIKey of 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
The InChIKey is AJZJCHKEVVERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2S/c1-7-6-19-12(14-7)8(2)15-11-4-3-9(16(17)18)5-10(11)13/h3-6,8,15H,1-2H3.
What are the key properties of 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline?
2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline has a molecular weight of 389.22 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 66094316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).