2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione

C18H9Br2ClN2O2S — CID 168580735

IUPAC2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCc3cnc(Cl)s3)c(Br)cc(Br)c21
InChIInChI=1S/C18H9Br2ClN2O2S/c19-11-5-12(20)15(22-6-8-7-23-18(21)26-8)14-13(11)16(24)9-3-1-2-4-10(9)17(14)25/h1-5,7,22H,6H2
InChIKeyIQSQSBDIOVAHHH-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.71
Rot. Bonds3

About 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione

2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione (PubChem CID 168580735) has the molecular formula C18H9Br2ClN2O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
PubChem CID168580735
Molecular FormulaC18H9Br2ClN2O2S
Molecular Weight512.61 g/mol
Exact Mass509.84
IUPAC Name2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCc3cnc(Cl)s3)c(Br)cc(Br)c21
InChIInChI=1S/C18H9Br2ClN2O2S/c19-11-5-12(20)15(22-6-8-7-23-18(21)26-8)14-13(11)16(24)9-3-1-2-4-10(9)17(14)25/h1-5,7,22H,6H2
InChIKeyIQSQSBDIOVAHHH-UHFFFAOYSA-N
XLogP5.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione
CID 168583941
2-[3-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]phenol
CID 168581714
3,5-dibromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluorobenzoic acid
CID 168581375
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorobenzenesulfonamide
CID 168581306
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorophenol
CID 168584289
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
CID 168579908

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione?
The IUPAC name of 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione (CID 168580735) is 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione.
What is the SMILES notation for 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione?
The canonical SMILES for 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCc3cnc(Cl)s3)c(Br)cc(Br)c21.
What is the InChIKey of 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione?
The InChIKey is IQSQSBDIOVAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br2ClN2O2S/c19-11-5-12(20)15(22-6-8-7-23-18(21)26-8)14-13(11)16(24)9-3-1-2-4-10(9)17(14)25/h1-5,7,22H,6H2.
What are the key properties of 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione?
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione has a molecular weight of 512.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione is sourced from PubChem (CID 168580735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).