(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

C16H14N2O5S — CID 125170560

IUPAC(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C16H14N2O5S/c1-23-10-4-2-8(3-5-10)14(20)18-16-17-11-6-9(15(21)22)7-12(19)13(11)24-16/h2-5,9H,6-7H2,1H3,(H,21,22)(H,17,18,20)/t9-/m1/s1
InChIKeyHVLZQQFFYUUFPG-SECBINFHSA-N
MW346.36 g/mol
LogP2.23
Rot. Bonds4

About (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (PubChem CID 125170560) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
PubChem CID125170560
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)O)C3)cc1
InChIInChI=1S/C16H14N2O5S/c1-23-10-4-2-8(3-5-10)14(20)18-16-17-11-6-9(15(21)22)7-12(19)13(11)24-16/h2-5,9H,6-7H2,1H3,(H,21,22)(H,17,18,20)/t9-/m1/s1
InChIKeyHVLZQQFFYUUFPG-SECBINFHSA-N
XLogP2.23
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45199691
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
2-methoxy-N-(7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl)benzamide
CID 3200265
(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42434641
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125157477
N-(5-amino-4-methyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 82342440

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (CID 125170560) is (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is COc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)O)C3)cc1.
What is the InChIKey of (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is HVLZQQFFYUUFPG-SECBINFHSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-23-10-4-2-8(3-5-10)14(20)18-16-17-11-6-9(15(21)22)7-12(19)13(11)24-16/h2-5,9H,6-7H2,1H3,(H,21,22)(H,17,18,20)/t9-/m1/s1.
What are the key properties of (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 125170560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).