N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

C22H18IN3O2S — CID 6054128

IUPACN-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C22H18IN3O2S/c1-27-19-12-16(11-17(23)21(19)28-14-15-7-3-2-4-8-15)13-24-26-22-25-18-9-5-6-10-20(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-
InChIKeyIZTAPZSEAABGJJ-CFRMEGHHSA-N
MW515.38 g/mol
LogP5.93
Rot. Bonds7

About N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 6054128) has the molecular formula C22H18IN3O2S and a molecular weight of 515.38 g/mol. Its IUPAC name is N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID6054128
Molecular FormulaC22H18IN3O2S
Molecular Weight515.38 g/mol
Exact Mass515.02
IUPAC NameN-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc(/C=N\Nc2nc3ccccc3s2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C22H18IN3O2S/c1-27-19-12-16(11-17(23)21(19)28-14-15-7-3-2-4-8-15)13-24-26-22-25-18-9-5-6-10-20(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-
InChIKeyIZTAPZSEAABGJJ-CFRMEGHHSA-N
XLogP5.93
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.38
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3117869
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126083223
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
N-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110532594
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126085487
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180
N-[(E)-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6891729
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
N-[(Z)-(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6310139
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578469
N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110531698
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 94845074

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine (CID 6054128) is N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is COc1cc(/C=N\Nc2nc3ccccc3s2)cc(I)c1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is IZTAPZSEAABGJJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18IN3O2S/c1-27-19-12-16(11-17(23)21(19)28-14-15-7-3-2-4-8-15)13-24-26-22-25-18-9-5-6-10-20(18)29-22/h2-13H,14H2,1H3,(H,25,26)/b24-13-.
What are the key properties of N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 515.38 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6054128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).