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

C19H12BrClN2O2S — CID 168583941

IUPAC4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione
SMILESCc1cc(Br)c2c(c1NCc1cnc(Cl)s1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrClN2O2S/c1-9-6-13(20)14-15(16(9)22-7-10-8-23-19(21)26-10)18(25)12-5-3-2-4-11(12)17(14)24/h2-6,8,22H,7H2,1H3
InChIKeyZIBGQBWHXQQADW-UHFFFAOYSA-N
MW447.74 g/mol
LogP5.25
Rot. Bonds3

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

4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione (PubChem CID 168583941) has the molecular formula C19H12BrClN2O2S and a molecular weight of 447.74 g/mol. Its IUPAC name is 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione
PubChem CID168583941
Molecular FormulaC19H12BrClN2O2S
Molecular Weight447.74 g/mol
Exact Mass445.95
IUPAC Name4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione
SMILESCc1cc(Br)c2c(c1NCc1cnc(Cl)s1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H12BrClN2O2S/c1-9-6-13(20)14-15(16(9)22-7-10-8-23-19(21)26-10)18(25)12-5-3-2-4-11(12)17(14)24/h2-6,8,22H,7H2,1H3
InChIKeyZIBGQBWHXQQADW-UHFFFAOYSA-N
XLogP5.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 55.25
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

2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735
2-[3-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]phenol
CID 168581714
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
CID 168583607
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)aniline
CID 168583670
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
3-bromo-6-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168581710
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorobenzenesulfonamide
CID 168581306
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione?
The IUPAC name of 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione (CID 168583941) is 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione.
What is the SMILES notation for 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione?
The canonical SMILES for 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione is Cc1cc(Br)c2c(c1NCc1cnc(Cl)s1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione?
The InChIKey is ZIBGQBWHXQQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O2S/c1-9-6-13(20)14-15(16(9)22-7-10-8-23-19(21)26-10)18(25)12-5-3-2-4-11(12)17(14)24/h2-6,8,22H,7H2,1H3.
What are the key properties of 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione?
4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione has a molecular weight of 447.74 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylanthracene-9,10-dione is sourced from PubChem (CID 168583941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).