4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one

C9H9BrN4OS — CID 106379427

IUPAC4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1cnc(NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C9H9BrN4OS/c10-7-1-5(11)2-12-8(7)13-3-6-4-16-9(15)14-6/h1-2,4H,3,11H2,(H,12,13)(H,14,15)
InChIKeyZXOVLSYPNFHIED-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.79
Rot. Bonds3

About 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379427) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379427
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1cnc(NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C9H9BrN4OS/c10-7-1-5(11)2-12-8(7)13-3-6-4-16-9(15)14-6/h1-2,4H,3,11H2,(H,12,13)(H,14,15)
InChIKeyZXOVLSYPNFHIED-UHFFFAOYSA-N
XLogP1.79
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
4-[[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106382038
4-[[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 114181858
4-[[(5-amino-6-chloropyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379356
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
3-bromo-2-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2,5-diamine
CID 79534922
5-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 106379186
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
3-bromo-2-N-(2,2-dimethylpropyl)pyridine-2,5-diamine
CID 79532457
4-[[(2-hydrazinyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 114181879
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379387
4-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384148

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379427) is 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one is Nc1cnc(NCc2csc(=O)[nH]2)c(Br)c1.
What is the InChIKey of 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ZXOVLSYPNFHIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c10-7-1-5(11)2-12-8(7)13-3-6-4-16-9(15)14-6/h1-2,4H,3,11H2,(H,12,13)(H,14,15).
What are the key properties of 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 301.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).