N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H18N4OS2 — CID 163221055

IUPACN-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C/c1c(N)ccc(-c2ccsc2)c1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C22H18N4OS2/c23-10-16-17(24)5-4-15(14-7-8-28-11-14)20(16)13-3-6-18-19(9-13)29-22(25-18)26-21(27)12-1-2-12/h3-12,23H,1-2,24H2,(H,25,26,27)/b23-10+
InChIKeyXVELHRMLYXJWHP-AUEPDCJTSA-N
MW418.55 g/mol
LogP5.62
Rot. Bonds5

About N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 163221055) has the molecular formula C22H18N4OS2 and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID163221055
Molecular FormulaC22H18N4OS2
Molecular Weight418.55 g/mol
Exact Mass418.09
IUPAC NameN-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILES[H]/N=C/c1c(N)ccc(-c2ccsc2)c1-c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIInChI=1S/C22H18N4OS2/c23-10-16-17(24)5-4-15(14-7-8-28-11-14)20(16)13-3-6-18-19(9-13)29-22(25-18)26-21(27)12-1-2-12/h3-12,23H,1-2,24H2,(H,25,26,27)/b23-10+
InChIKeyXVELHRMLYXJWHP-AUEPDCJTSA-N
XLogP5.62
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
4-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(thiophen-3-ylmethyl)-1H-indazole-5-carboxamide
CID 164718236
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-[6-[bis(thiophen-2-ylsulfonyl)amino]-1,3-benzothiazol-2-yl]-4-oxocyclohexane-1-carboxamide
CID 175184368
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
CID 142685326
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 36662741
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-(6-amino-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 16781152

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 163221055) is N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is [H]/N=C/c1c(N)ccc(-c2ccsc2)c1-c1ccc2nc(NC(=O)C3CC3)sc2c1.
What is the InChIKey of N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is XVELHRMLYXJWHP-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H18N4OS2/c23-10-16-17(24)5-4-15(14-7-8-28-11-14)20(16)13-3-6-18-19(9-13)29-22(25-18)26-21(27)12-1-2-12/h3-12,23H,1-2,24H2,(H,25,26,27)/b23-10+.
What are the key properties of N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 418.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-amino-2-methanimidoyl-6-thiophen-3-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163221055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).