1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride

C14H15ClN6OS — CID 22267916

IUPAC1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)N=C(N)N)cnn1-c1nc2ccccc2s1.Cl
InChIInChI=1S/C14H14N6OS.ClH/c1-2-10-8(12(21)19-13(15)16)7-17-20(10)14-18-9-5-3-4-6-11(9)22-14;/h3-7H,2H2,1H3,(H4,15,16,19,21);1H
InChIKeySNMNXADMFMACGZ-UHFFFAOYSA-N
MW350.84 g/mol
LogP1.88
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride

1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride (PubChem CID 22267916) has the molecular formula C14H15ClN6OS and a molecular weight of 350.84 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
PubChem CID22267916
Molecular FormulaC14H15ClN6OS
Molecular Weight350.84 g/mol
Exact Mass350.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)N=C(N)N)cnn1-c1nc2ccccc2s1.Cl
InChIInChI=1S/C14H14N6OS.ClH/c1-2-10-8(12(21)19-13(15)16)7-17-20(10)14-18-9-5-3-4-6-11(9)22-14;/h3-7H,2H2,1H3,(H4,15,16,19,21);1H
InChIKeySNMNXADMFMACGZ-UHFFFAOYSA-N
XLogP1.88
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride (CID 22267916) is 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride is CCc1c(C(=O)N=C(N)N)cnn1-c1nc2ccccc2s1.Cl.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is SNMNXADMFMACGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS.ClH/c1-2-10-8(12(21)19-13(15)16)7-17-20(10)14-18-9-5-3-4-6-11(9)22-14;/h3-7H,2H2,1H3,(H4,15,16,19,21);1H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride?
1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 350.84 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22267916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).