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

C11H9BrClN3O3S — CID 168579908

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
SMILESCOc1cc(Br)c(NCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrClN3O3S/c1-19-6-2-8(12)10(9(3-6)16(17)18)14-4-7-5-15-11(13)20-7/h2-3,5,14H,4H2,1H3
InChIKeyJVGSEMLHZZNPBO-UHFFFAOYSA-N
MW378.64 g/mol
LogP4.09
Rot. Bonds5

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

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline (PubChem CID 168579908) has the molecular formula C11H9BrClN3O3S and a molecular weight of 378.64 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
PubChem CID168579908
Molecular FormulaC11H9BrClN3O3S
Molecular Weight378.64 g/mol
Exact Mass376.92
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
SMILESCOc1cc(Br)c(NCc2cnc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9BrClN3O3S/c1-19-6-2-8(12)10(9(3-6)16(17)18)14-4-7-5-15-11(13)20-7/h2-3,5,14H,4H2,1H3
InChIKeyJVGSEMLHZZNPBO-UHFFFAOYSA-N
XLogP4.09
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966
4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168580139
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
CID 134180396
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
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
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
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 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline (CID 168579908) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline is COc1cc(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-methoxy-6-nitroaniline?
The InChIKey is JVGSEMLHZZNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O3S/c1-19-6-2-8(12)10(9(3-6)16(17)18)14-4-7-5-15-11(13)20-7/h2-3,5,14H,4H2,1H3.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline has a molecular weight of 378.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline is sourced from PubChem (CID 168579908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).