N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine

C17H17N3S — CID 9017097

IUPACN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(CCc1ccccc1)=N/Nc1nc2ccccc2s1
InChIInChI=1S/C17H17N3S/c1-13(11-12-14-7-3-2-4-8-14)19-20-17-18-15-9-5-6-10-16(15)21-17/h2-10H,11-12H2,1H3,(H,18,20)/b19-13-
InChIKeyITOMUCNCSHZHDJ-UYRXBGFRSA-N
MW295.41 g/mol
LogP4.72
Rot. Bonds5

About N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 9017097) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
PubChem CID9017097
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC NameN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
SMILESC/C(CCc1ccccc1)=N/Nc1nc2ccccc2s1
InChIInChI=1S/C17H17N3S/c1-13(11-12-14-7-3-2-4-8-14)19-20-17-18-15-9-5-6-10-16(15)21-17/h2-10H,11-12H2,1H3,(H,18,20)/b19-13-
InChIKeyITOMUCNCSHZHDJ-UYRXBGFRSA-N
XLogP4.72
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
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': '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-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
CID 3270340
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439
N-[4-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenylhexanamide
CID 155558530
N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
CID 138517648
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine (CID 9017097) is N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine is C/C(CCc1ccccc1)=N/Nc1nc2ccccc2s1.
What is the InChIKey of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is ITOMUCNCSHZHDJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13(11-12-14-7-3-2-4-8-14)19-20-17-18-15-9-5-6-10-16(15)21-17/h2-10H,11-12H2,1H3,(H,18,20)/b19-13-.
What are the key properties of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 295.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 9017097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).