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

C12H12ClN3O2S — CID 54883132

IUPAC4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCCc1ncc(CNc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12ClN3O2S/c1-2-12-15-7-9(19-12)6-14-10-4-3-8(13)5-11(10)16(17)18/h3-5,7,14H,2,6H2,1H3
InChIKeyXVJBOHORJUZUMM-UHFFFAOYSA-N
MW297.77 g/mol
LogP3.88
Rot. Bonds5

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

4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 54883132) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID54883132
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCCc1ncc(CNc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12ClN3O2S/c1-2-12-15-7-9(19-12)6-14-10-4-3-8(13)5-11(10)16(17)18/h3-5,7,14H,2,6H2,1H3
InChIKeyXVJBOHORJUZUMM-UHFFFAOYSA-N
XLogP3.88
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 53.88
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

2-bromo-4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 81263663
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-4-amine
CID 103704513
4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 60983542
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 54883132) is 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is CCc1ncc(CNc2ccc(Cl)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is XVJBOHORJUZUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-2-12-15-7-9(19-12)6-14-10-4-3-8(13)5-11(10)16(17)18/h3-5,7,14H,2,6H2,1H3.
What are the key properties of 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 297.77 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 54883132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).