methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate

C12H9BrClN3O4S — CID 168579966

IUPACmethyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2cnc(Cl)s2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrClN3O4S/c1-21-11(18)7-2-9(8(13)3-10(7)17(19)20)15-4-6-5-16-12(14)22-6/h2-3,5,15H,4H2,1H3
InChIKeyCPRFVYCWMNOLRC-UHFFFAOYSA-N
MW406.65 g/mol
LogP3.87
Rot. Bonds5

About methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate

methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate (PubChem CID 168579966) has the molecular formula C12H9BrClN3O4S and a molecular weight of 406.65 g/mol. Its IUPAC name is methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
PubChem CID168579966
Molecular FormulaC12H9BrClN3O4S
Molecular Weight406.65 g/mol
Exact Mass404.92
IUPAC Namemethyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2cnc(Cl)s2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrClN3O4S/c1-21-11(18)7-2-9(8(13)3-10(7)17(19)20)15-4-6-5-16-12(14)22-6/h2-3,5,15H,4H2,1H3
InChIKeyCPRFVYCWMNOLRC-UHFFFAOYSA-N
XLogP3.87
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 53.87
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

methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
4-bromo-5-butoxy-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168580139
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-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrophenol
CID 168579558
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate (CID 168579966) is methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2cnc(Cl)s2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate?
The InChIKey is CPRFVYCWMNOLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O4S/c1-21-11(18)7-2-9(8(13)3-10(7)17(19)20)15-4-6-5-16-12(14)22-6/h2-3,5,15H,4H2,1H3.
What are the key properties of methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate?
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate has a molecular weight of 406.65 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate is sourced from PubChem (CID 168579966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).