N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine

C18H15N5S — CID 8971795

IUPACN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N\Nc1nc2ccccc2s1)\c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H15N5S/c1-2-6-14(7-3-1)12-23-13-15(11-20-23)10-19-22-18-21-16-8-4-5-9-17(16)24-18/h1-11,13H,12H2,(H,21,22)/b19-10-
InChIKeyXSJRWRWGOQNXOF-GRSHGNNSSA-N
MW333.42 g/mol
LogP3.99
Rot. Bonds5

About N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 8971795) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID8971795
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESC(=N\Nc1nc2ccccc2s1)\c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H15N5S/c1-2-6-14(7-3-1)12-23-13-15(11-20-23)10-19-22-18-21-16-8-4-5-9-17(16)24-18/h1-11,13H,12H2,(H,21,22)/b19-10-
InChIKeyXSJRWRWGOQNXOF-GRSHGNNSSA-N
XLogP3.99
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-chloroaniline
CID 8972812
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 8972029
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6310139
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
3-[(2Z)-2-[(1-benzylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820851

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine (CID 8971795) is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine is C(=N\Nc1nc2ccccc2s1)\c1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is XSJRWRWGOQNXOF-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H15N5S/c1-2-6-14(7-3-1)12-23-13-15(11-20-23)10-19-22-18-21-16-8-4-5-9-17(16)24-18/h1-11,13H,12H2,(H,21,22)/b19-10-.
What are the key properties of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 333.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 8971795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).