N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine

C21H14FI2N3OS — CID 126085487

IUPACN-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESFc1ccccc1COc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1I
InChIInChI=1S/C21H14FI2N3OS/c22-15-6-2-1-5-14(15)12-28-20-16(23)9-13(10-17(20)24)11-25-27-21-26-18-7-3-4-8-19(18)29-21/h1-11H,12H2,(H,26,27)/b25-11+
InChIKeyKIDRWEHQYDUTHR-OPEKNORGSA-N
MW629.24 g/mol
LogP6.67
Rot. Bonds6

About N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 126085487) has the molecular formula C21H14FI2N3OS and a molecular weight of 629.24 g/mol. Its IUPAC name is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID126085487
Molecular FormulaC21H14FI2N3OS
Molecular Weight629.24 g/mol
Exact Mass628.89
IUPAC NameN-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESFc1ccccc1COc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1I
InChIInChI=1S/C21H14FI2N3OS/c22-15-6-2-1-5-14(15)12-28-20-16(23)9-13(10-17(20)24)11-25-27-21-26-18-7-3-4-8-19(18)29-21/h1-11H,12H2,(H,26,27)/b25-11+
InChIKeyKIDRWEHQYDUTHR-OPEKNORGSA-N
XLogP6.67
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.24
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 94845074
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 21370366
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126083223
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126080640
1-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 91970257
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
N-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3537534
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine (CID 126085487) is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine is Fc1ccccc1COc1c(I)cc(/C=N/Nc2nc3ccccc3s2)cc1I.
What is the InChIKey of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is KIDRWEHQYDUTHR-OPEKNORGSA-N. The full InChI is InChI=1S/C21H14FI2N3OS/c22-15-6-2-1-5-14(15)12-28-20-16(23)9-13(10-17(20)24)11-25-27-21-26-18-7-3-4-8-19(18)29-21/h1-11H,12H2,(H,26,27)/b25-11+.
What are the key properties of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 629.24 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126085487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).