N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide

C12H11BrN4O2S — CID 82703873

IUPACN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)cs1
InChIInChI=1S/C12H11BrN4O2S/c1-6-15-10(5-20-6)12(18)16-9-3-2-7(13)4-8(9)11(14)17-19/h2-5,19H,1H3,(H2,14,17)(H,16,18)
InChIKeyBXUMQAXMTYWFHH-UHFFFAOYSA-N
MW355.22 g/mol
LogP2.56
Rot. Bonds3

About N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 82703873) has the molecular formula C12H11BrN4O2S and a molecular weight of 355.22 g/mol. Its IUPAC name is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID82703873
Molecular FormulaC12H11BrN4O2S
Molecular Weight355.22 g/mol
Exact Mass353.98
IUPAC NameN-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)cs1
InChIInChI=1S/C12H11BrN4O2S/c1-6-15-10(5-20-6)12(18)16-9-3-2-7(13)4-8(9)11(14)17-19/h2-5,19H,1H3,(H2,14,17)(H,16,18)
InChIKeyBXUMQAXMTYWFHH-UHFFFAOYSA-N
XLogP2.56
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82697347
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 82697246
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-(4-amino-2-bromophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65199281
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 82704318
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
CID 82698117
5-hydroxy-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65199858
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-fluoropyridine-4-carboxamide
CID 82697910

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 82703873) is N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(Br)cc2/C(N)=N/O)cs1.
What is the InChIKey of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BXUMQAXMTYWFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2S/c1-6-15-10(5-20-6)12(18)16-9-3-2-7(13)4-8(9)11(14)17-19/h2-5,19H,1H3,(H2,14,17)(H,16,18).
What are the key properties of N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 355.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 82703873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).