2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline

C10H6BrClN4O4S — CID 168580748

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(NCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrClN4O4S/c11-7-1-5(15(17)18)2-8(16(19)20)9(7)13-3-6-4-14-10(12)21-6/h1-2,4,13H,3H2
InChIKeyZSMLAOQQAMFIGA-UHFFFAOYSA-N
MW393.61 g/mol
LogP3.99
Rot. Bonds5

About 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline (PubChem CID 168580748) has the molecular formula C10H6BrClN4O4S and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
PubChem CID168580748
Molecular FormulaC10H6BrClN4O4S
Molecular Weight393.61 g/mol
Exact Mass391.90
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(NCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6BrClN4O4S/c11-7-1-5(15(17)18)2-8(16(19)20)9(7)13-3-6-4-14-10(12)21-6/h1-2,4,13H,3H2
InChIKeyZSMLAOQQAMFIGA-UHFFFAOYSA-N
XLogP3.99
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
CID 168579908
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168580139
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxy-5-nitrobenzenesulfonic acid
CID 168580618
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
CID 168581375
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline (CID 168580748) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline is O=[N+]([O-])c1cc(Br)c(NCc2cnc(Cl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline?
The InChIKey is ZSMLAOQQAMFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN4O4S/c11-7-1-5(15(17)18)2-8(16(19)20)9(7)13-3-6-4-14-10(12)21-6/h1-2,4,13H,3H2.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline has a molecular weight of 393.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline is sourced from PubChem (CID 168580748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).