N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide

C18H18N4S — CID 138517648

IUPACN'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
SMILESCCc1ccccc1/C=N/C(C)=N\Nc1nc2ccccc2s1
InChIInChI=1S/C18H18N4S/c1-3-14-8-4-5-9-15(14)12-19-13(2)21-22-18-20-16-10-6-7-11-17(16)23-18/h4-12H,3H2,1-2H3,(H,20,22)/b19-12+,21-13-
InChIKeyWBMKILSCYPOZQM-VVPWPQJISA-N
MW322.44 g/mol
LogP4.72
Rot. Bonds4

About N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide

N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide (PubChem CID 138517648) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
PubChem CID138517648
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC NameN'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
SMILESCCc1ccccc1/C=N/C(C)=N\Nc1nc2ccccc2s1
InChIInChI=1S/C18H18N4S/c1-3-14-8-4-5-9-15(14)12-19-13(2)21-22-18-20-16-10-6-7-11-17(16)23-18/h4-12H,3H2,1-2H3,(H,20,22)/b19-12+,21-13-
InChIKeyWBMKILSCYPOZQM-VVPWPQJISA-N
XLogP4.72
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
CID 3270340
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
(3Z)-3-(1,3-benzothiazol-2-ylhydrazinylidene)-2,2-dimethylpropan-1-ol
CID 5409310
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-1,3-benzothiazol-2-amine
CID 3489613

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide?
The IUPAC name of N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide (CID 138517648) is N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide.
What is the SMILES notation for N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide?
The canonical SMILES for N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide is CCc1ccccc1/C=N/C(C)=N\Nc1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide?
The InChIKey is WBMKILSCYPOZQM-VVPWPQJISA-N. The full InChI is InChI=1S/C18H18N4S/c1-3-14-8-4-5-9-15(14)12-19-13(2)21-22-18-20-16-10-6-7-11-17(16)23-18/h4-12H,3H2,1-2H3,(H,20,22)/b19-12+,21-13-.
What are the key properties of N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide?
N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide has a molecular weight of 322.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide is sourced from PubChem (CID 138517648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).