4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide

C22H16IN3O3S — CID 118730275

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(I)c1O
InChIInChI=1S/C22H16IN3O3S/c1-29-17-11-10-15(19(23)20(17)27)12-24-26-21(28)13-6-8-14(9-7-13)22-25-16-4-2-3-5-18(16)30-22/h2-12,27H,1H3,(H,26,28)/b24-12+
InChIKeyJALFJPNMPLVRIM-WYMPLXKRSA-N
MW529.36 g/mol
LogP5.05
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide

4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 118730275) has the molecular formula C22H16IN3O3S and a molecular weight of 529.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide
PubChem CID118730275
Molecular FormulaC22H16IN3O3S
Molecular Weight529.36 g/mol
Exact Mass529.00
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(I)c1O
InChIInChI=1S/C22H16IN3O3S/c1-29-17-11-10-15(19(23)20(17)27)12-24-26-21(28)13-6-8-14(9-7-13)22-25-16-4-2-3-5-18(16)30-22/h2-12,27H,1H3,(H,26,28)/b24-12+
InChIKeyJALFJPNMPLVRIM-WYMPLXKRSA-N
XLogP5.05
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

4-(1,3-benzothiazol-2-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 118730249
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
CID 9232631
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 2219076
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
2-iodo-6-methoxy-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168578076
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide (CID 118730275) is 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(I)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is JALFJPNMPLVRIM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H16IN3O3S/c1-29-17-11-10-15(19(23)20(17)27)12-24-26-21(28)13-6-8-14(9-7-13)22-25-16-4-2-3-5-18(16)30-22/h2-12,27H,1H3,(H,26,28)/b24-12+.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide?
4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 529.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxy-2-iodo-4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 118730275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).