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

C20H16Cl2N6S3 — CID 45378914

IUPAC2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/[H])cc5s4)s3)sc2c1
InChIInChI=1S/C20H14N6S3.2ClH/c21-17(22)9-1-3-11-15(7-9)28-19(25-11)13-5-6-14(27-13)20-26-12-4-2-10(18(23)24)8-16(12)29-20;;/h1-8H,(H3,21,22)(H3,23,24);2*1H
InChIKeyNYBICMIPLODIMK-UHFFFAOYSA-N
MW507.50 g/mol
LogP5.71
Rot. Bonds4

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

2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride (PubChem CID 45378914) has the molecular formula C20H16Cl2N6S3 and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
PubChem CID45378914
Molecular FormulaC20H16Cl2N6S3
Molecular Weight507.50 g/mol
Exact Mass506.00
IUPAC Name2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/[H])cc5s4)s3)sc2c1
InChIInChI=1S/C20H14N6S3.2ClH/c21-17(22)9-1-3-11-15(7-9)28-19(25-11)13-5-6-14(27-13)20-26-12-4-2-10(18(23)24)8-16(12)29-20;;/h1-8H,(H3,21,22)(H3,23,24);2*1H
InChIKeyNYBICMIPLODIMK-UHFFFAOYSA-N
XLogP5.71
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 55.71
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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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
Thioflavin T
CID 16953
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
4-(1,3-Benzothiazol-2-yl)-3-iodoaniline
CID 44342063
Benzothiazole, 2,2'-ethylenebis-
CID 13760
1-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea
CID 2102998
3-Iodo-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 44342062

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The IUPAC name of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride (CID 45378914) is 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(-c4nc5ccc(/C(N)=N/[H])cc5s4)s3)sc2c1.
What is the InChIKey of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The InChIKey is NYBICMIPLODIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6S3.2ClH/c21-17(22)9-1-3-11-15(7-9)28-19(25-11)13-5-6-14(27-13)20-26-12-4-2-10(18(23)24)8-16(12)29-20;;/h1-8H,(H3,21,22)(H3,23,24);2*1H.
What are the key properties of 2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
2-[5-(6-carbamimidoyl-1,3-benzothiazol-2-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride has a molecular weight of 507.50 g/mol, XLogP of 5.71, 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)thiophen-2-yl]-1,3-benzothiazole-6-carboximidamide;dihydrochloride is sourced from PubChem (CID 45378914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).