4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one

C10H10BrN3OS — CID 106379375

IUPAC4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1ccc(NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C10H10BrN3OS/c11-8-3-6(12)1-2-9(8)13-4-7-5-16-10(15)14-7/h1-3,5,13H,4,12H2,(H,14,15)
InChIKeyIYCCPHZSNUSUOG-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.39
Rot. Bonds3

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

4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379375) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379375
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
SMILESNc1ccc(NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C10H10BrN3OS/c11-8-3-6(12)1-2-9(8)13-4-7-5-16-10(15)14-7/h1-3,5,13H,4,12H2,(H,14,15)
InChIKeyIYCCPHZSNUSUOG-UHFFFAOYSA-N
XLogP2.39
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379427
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379387
4-[(2-amino-3,5-difluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181202
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499
2-amino-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-4-carboxamide
CID 114195561
4-[[(3-aminophenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381742
4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181203
3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382760

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one (CID 106379375) is 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one is Nc1ccc(NCc2csc(=O)[nH]2)c(Br)c1.
What is the InChIKey of 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is IYCCPHZSNUSUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c11-8-3-6(12)1-2-9(8)13-4-7-5-16-10(15)14-7/h1-3,5,13H,4,12H2,(H,14,15).
What are the key properties of 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 300.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).