2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride

C21H17Cl2N7S2 — CID 71484567

IUPAC2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccncc3-c3nc4ccc(/C(N)=N/[H])cc4s3)sc2c1
InChIInChI=1S/C21H15N7S2.2ClH/c22-18(23)10-1-3-14-16(7-10)29-20(27-14)12-5-6-26-9-13(12)21-28-15-4-2-11(19(24)25)8-17(15)30-21;;/h1-9H,(H3,22,23)(H3,24,25);2*1H
InChIKeyZTWXLAFDAZVDIZ-UHFFFAOYSA-N
MW502.46 g/mol
LogP5.05
Rot. Bonds4

About 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride

2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride (PubChem CID 71484567) has the molecular formula C21H17Cl2N7S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
PubChem CID71484567
Molecular FormulaC21H17Cl2N7S2
Molecular Weight502.46 g/mol
Exact Mass501.04
IUPAC Name2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccncc3-c3nc4ccc(/C(N)=N/[H])cc4s3)sc2c1
InChIInChI=1S/C21H15N7S2.2ClH/c22-18(23)10-1-3-14-16(7-10)29-20(27-14)12-5-6-26-9-13(12)21-28-15-4-2-11(19(24)25)8-17(15)30-21;;/h1-9H,(H3,22,23)(H3,24,25);2*1H
InChIKeyZTWXLAFDAZVDIZ-UHFFFAOYSA-N
XLogP5.05
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The IUPAC name of 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride (CID 71484567) is 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccncc3-c3nc4ccc(/C(N)=N/[H])cc4s3)sc2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The InChIKey is ZTWXLAFDAZVDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7S2.2ClH/c22-18(23)10-1-3-14-16(7-10)29-20(27-14)12-5-6-26-9-13(12)21-28-15-4-2-11(19(24)25)8-17(15)30-21;;/h1-9H,(H3,22,23)(H3,24,25);2*1H.
What are the key properties of 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride has a molecular weight of 502.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-4-pyridinyl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride is sourced from PubChem (CID 71484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).