2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide

C13H13N3O4S — CID 77046806

IUPAC2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
SMILESCOc1ccc(O)c(C(=O)Nc2nc(C(C)=NO)cs2)c1
InChIInChI=1S/C13H13N3O4S/c1-7(16-19)10-6-21-13(14-10)15-12(18)9-5-8(20-2)3-4-11(9)17/h3-6,17,19H,1-2H3,(H,14,15,18)
InChIKeyBRNRLQFTBBENPI-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.31
Rot. Bonds4

About 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide

2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide (PubChem CID 77046806) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
PubChem CID77046806
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
SMILESCOc1ccc(O)c(C(=O)Nc2nc(C(C)=NO)cs2)c1
InChIInChI=1S/C13H13N3O4S/c1-7(16-19)10-6-21-13(14-10)15-12(18)9-5-8(20-2)3-4-11(9)17/h3-6,17,19H,1-2H3,(H,14,15,18)
InChIKeyBRNRLQFTBBENPI-UHFFFAOYSA-N
XLogP2.31
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-chloro-2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046812
4-hydroxy-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107671542
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
2-chloro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 106861358
4-chloro-2-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046723
2-chloro-4-fluoro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046628
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
CID 77046971
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 77059521

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide?
The IUPAC name of 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide (CID 77046806) is 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide?
The canonical SMILES for 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide is COc1ccc(O)c(C(=O)Nc2nc(C(C)=NO)cs2)c1.
What is the InChIKey of 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide?
The InChIKey is BRNRLQFTBBENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7(16-19)10-6-21-13(14-10)15-12(18)9-5-8(20-2)3-4-11(9)17/h3-6,17,19H,1-2H3,(H,14,15,18).
What are the key properties of 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide?
2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide has a molecular weight of 307.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide is sourced from PubChem (CID 77046806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).