carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate

C12H11N5O4S2 — CID 91074111

IUPACcarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate
SMILESCc1[nH]nc(N)c1-c1nc2cc(S(=O)(=O)OC(N)=O)ccc2s1
InChIInChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-4-6(2-3-8(7)22-11)23(19,20)21-12(14)18/h2-4H,1H3,(H2,14,18)(H3,13,16,17)
InChIKeyOJDKORSASWINPO-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.36
Rot. Bonds3

About carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate

carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate (PubChem CID 91074111) has the molecular formula C12H11N5O4S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate.

Molecular Properties

Compound Namecarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate
PubChem CID91074111
Molecular FormulaC12H11N5O4S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Namecarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate
SMILESCc1[nH]nc(N)c1-c1nc2cc(S(=O)(=O)OC(N)=O)ccc2s1
InChIInChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-4-6(2-3-8(7)22-11)23(19,20)21-12(14)18/h2-4H,1H3,(H2,14,18)(H3,13,16,17)
InChIKeyOJDKORSASWINPO-UHFFFAOYSA-N
XLogP1.36
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate
CID 91103831
4-(5-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-amine
CID 66767985
[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-5-yl] ethyl carbonate
CID 66768513
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonic acid;2,2,2-trifluoroethylazanide
CID 162101523
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-5-fluoro-N-methyl-1,3-benzothiazole-6-sulfonamide
CID 66768183
N-[2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-6-yl]acetamide;1H-pyrazol-5-amine
CID 158842023
5-methyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1H-pyrazol-3-amine
CID 66768027
[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135069738
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906
5-(5-methyl-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 64526919
4,5-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305024
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate?
The IUPAC name of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate (CID 91074111) is carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate.
What is the SMILES notation for carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate?
The canonical SMILES for carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate is Cc1[nH]nc(N)c1-c1nc2cc(S(=O)(=O)OC(N)=O)ccc2s1.
What is the InChIKey of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate?
The InChIKey is OJDKORSASWINPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-4-6(2-3-8(7)22-11)23(19,20)21-12(14)18/h2-4H,1H3,(H2,14,18)(H3,13,16,17).
What are the key properties of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate?
carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate has a molecular weight of 353.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-5-sulfonate is sourced from PubChem (CID 91074111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).