N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide

C12H9IN4OS — CID 1019747

IUPACN-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9IN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18)
InChIKeyRDULIOAXWPVRPB-UHFFFAOYSA-N
MW384.20 g/mol
LogP2.89
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide

N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 1019747) has the molecular formula C12H9IN4OS and a molecular weight of 384.20 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID1019747
Molecular FormulaC12H9IN4OS
Molecular Weight384.20 g/mol
Exact Mass383.95
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2nc3ccccc3s2)n1
InChIInChI=1S/C12H9IN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18)
InChIKeyRDULIOAXWPVRPB-UHFFFAOYSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65355063
N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 35294982
N-(1,3-benzothiazol-2-yl)-1-methylpyrrole-2-carboxamide
CID 110467037
N-(1,3-benzothiazol-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 16952689
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-1-methylindole-2-carboxamide
CID 52694546
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 166156582
4-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methylpyrazole-3-carboxamide
CID 65354962
4-iodo-1-methyl-N-(1-methylpyrazol-3-yl)pyrazole-3-carboxamide
CID 19262071

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide (CID 1019747) is N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2nc3ccccc3s2)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is RDULIOAXWPVRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN4OS/c1-17-6-7(13)10(16-17)11(18)15-12-14-8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,14,15,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 384.20 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1019747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).