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

C14H15BrClN3O3S — CID 168580139

IUPAC4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCCCCOc1cc(NCc2cnc(Cl)s2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrClN3O3S/c1-2-3-4-22-13-6-11(12(19(20)21)5-10(13)15)17-7-9-8-18-14(16)23-9/h5-6,8,17H,2-4,7H2,1H3
InChIKeyMXMILGWHZIWQBU-UHFFFAOYSA-N
MW420.72 g/mol
LogP5.26
Rot. Bonds8

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

4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 168580139) has the molecular formula C14H15BrClN3O3S and a molecular weight of 420.72 g/mol. Its IUPAC name is 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID168580139
Molecular FormulaC14H15BrClN3O3S
Molecular Weight420.72 g/mol
Exact Mass418.97
IUPAC Name4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCCCCOc1cc(NCc2cnc(Cl)s2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrClN3O3S/c1-2-3-4-22-13-6-11(12(19(20)21)5-10(13)15)17-7-9-8-18-14(16)23-9/h5-6,8,17H,2-4,7H2,1H3
InChIKeyMXMILGWHZIWQBU-UHFFFAOYSA-N
XLogP5.26
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
CID 168579908
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
CID 168512257
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
4-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitro-1-N-prop-2-enylbenzene-1,4-diamine
CID 168583950
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
N-(4-bromo-5-ethoxy-2-nitrophenyl)formamide
CID 168654266
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
CID 169370175
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 168580139) is 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline is CCCCOc1cc(NCc2cnc(Cl)s2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is MXMILGWHZIWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O3S/c1-2-3-4-22-13-6-11(12(19(20)21)5-10(13)15)17-7-9-8-18-14(16)23-9/h5-6,8,17H,2-4,7H2,1H3.
What are the key properties of 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 420.72 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 168580139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).