carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate

C12H11N5O4S2 — CID 91103831

IUPACcarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)OC(N)=O)cc2s1
InChIInChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-3-2-6(4-8(7)22-11)23(19,20)21-12(14)18/h2-4H,1H3,(H2,14,18)(H3,13,16,17)
InChIKeyGMYNJNDAGCWDCP-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.36
Rot. Bonds3

About carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate

carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate (PubChem CID 91103831) 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-6-sulfonate.

Molecular Properties

Compound Namecarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate
PubChem CID91103831
Molecular FormulaC12H11N5O4S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Namecarbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)OC(N)=O)cc2s1
InChIInChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-3-2-6(4-8(7)22-11)23(19,20)21-12(14)18/h2-4H,1H3,(H2,14,18)(H3,13,16,17)
InChIKeyGMYNJNDAGCWDCP-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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Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate?
The IUPAC name of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate (CID 91103831) is carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate.
What is the SMILES notation for carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate?
The canonical SMILES for carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)OC(N)=O)cc2s1.
What is the InChIKey of carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-sulfonate?
The InChIKey is GMYNJNDAGCWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S2/c1-5-9(10(13)17-16-5)11-15-7-3-2-6(4-8(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-6-sulfonate?
carbamoyl 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazole-6-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-6-sulfonate is sourced from PubChem (CID 91103831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).