5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid

C13H12N2O5S — CID 167718002

IUPAC5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESC=CCOC(=O)Nc1nc2cc(OC)c(C(=O)O)cc2s1
InChIInChI=1S/C13H12N2O5S/c1-3-4-20-13(18)15-12-14-8-6-9(19-2)7(11(16)17)5-10(8)21-12/h3,5-6H,1,4H2,2H3,(H,16,17)(H,14,15,18)
InChIKeyKEFWBMJRXHTHPC-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.74
Rot. Bonds5

About 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid

5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 167718002) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID167718002
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESC=CCOC(=O)Nc1nc2cc(OC)c(C(=O)O)cc2s1
InChIInChI=1S/C13H12N2O5S/c1-3-4-20-13(18)15-12-14-8-6-9(19-2)7(11(16)17)5-10(8)21-12/h3,5-6H,1,4H2,2H3,(H,16,17)(H,14,15,18)
InChIKeyKEFWBMJRXHTHPC-UHFFFAOYSA-N
XLogP2.74
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548345
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82548344
2-(cyclohexylamino)-5-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 82548346
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
ethyl N-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)carbamate
CID 3510327
methyl 2-anilino-5-methoxy-1,3-benzothiazole-6-carboxylate
CID 82548339
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43980532
5-methoxy-1,2,3-benzothiadiazole-6-carboxylic acid
CID 118541459
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-5-methylthiophene-2-carboxamide
CID 24600021
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7543023

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid (CID 167718002) is 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid is C=CCOC(=O)Nc1nc2cc(OC)c(C(=O)O)cc2s1.
What is the InChIKey of 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is KEFWBMJRXHTHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-3-4-20-13(18)15-12-14-8-6-9(19-2)7(11(16)17)5-10(8)21-12/h3,5-6H,1,4H2,2H3,(H,16,17)(H,14,15,18).
What are the key properties of 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid?
5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(prop-2-enoxycarbonylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 167718002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).