2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide

C21H15N7S2 — CID 70694824

IUPAC2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cncc(-c4nc5ccc(/C(N)=N/[H])cc5s4)c3)sc2c1
InChIInChI=1S/C21H15N7S2/c22-18(23)10-1-3-14-16(6-10)29-20(27-14)12-5-13(9-26-8-12)21-28-15-4-2-11(19(24)25)7-17(15)30-21/h1-9H,(H3,22,23)(H3,24,25)
InChIKeyWHIWCQABSOZTIH-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.20
Rot. Bonds4

About 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide

2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide (PubChem CID 70694824) has the molecular formula C21H15N7S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide.

Molecular Properties

Compound Name2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide
PubChem CID70694824
Molecular FormulaC21H15N7S2
Molecular Weight429.53 g/mol
Exact Mass429.08
IUPAC Name2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cncc(-c4nc5ccc(/C(N)=N/[H])cc5s4)c3)sc2c1
InChIInChI=1S/C21H15N7S2/c22-18(23)10-1-3-14-16(6-10)29-20(27-14)12-5-13(9-26-8-12)21-28-15-4-2-11(19(24)25)7-17(15)30-21/h1-9H,(H3,22,23)(H3,24,25)
InChIKeyWHIWCQABSOZTIH-UHFFFAOYSA-N
XLogP4.20
TPSA138.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.20
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-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide?
The IUPAC name of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide (CID 70694824) is 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide.
What is the SMILES notation for 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide?
The canonical SMILES for 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3cncc(-c4nc5ccc(/C(N)=N/[H])cc5s4)c3)sc2c1.
What is the InChIKey of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide?
The InChIKey is WHIWCQABSOZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7S2/c22-18(23)10-1-3-14-16(6-10)29-20(27-14)12-5-13(9-26-8-12)21-28-15-4-2-11(19(24)25)7-17(15)30-21/h1-9H,(H3,22,23)(H3,24,25).
What are the key properties of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide?
2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide has a molecular weight of 429.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)-3-pyridinyl]-1,3-benzothiazole-6-carboximidamide is sourced from PubChem (CID 70694824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).