N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

C30H23FN4O4S — CID 45076121

IUPACN-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C30H23FN4O4S/c1-38-26-15-10-19(16-21(26)18-40-30-34-25-8-4-5-9-27(25)39-30)17-32-35-28(36)20-11-13-22(14-12-20)33-29(37)23-6-2-3-7-24(23)31/h2-17H,18H2,1H3,(H,33,37)(H,35,36)/b32-17-
InChIKeyCTYLIJANSDEJQP-KYHGBAKBSA-N
MW554.60 g/mol
LogP6.28
Rot. Bonds9

About N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide

N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (PubChem CID 45076121) has the molecular formula C30H23FN4O4S and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
PubChem CID45076121
Molecular FormulaC30H23FN4O4S
Molecular Weight554.60 g/mol
Exact Mass554.14
IUPAC NameN-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C30H23FN4O4S/c1-38-26-15-10-19(16-21(26)18-40-30-34-25-8-4-5-9-27(25)39-30)17-32-35-28(36)20-11-13-22(14-12-20)33-29(37)23-6-2-3-7-24(23)31/h2-17H,18H2,1H3,(H,33,37)(H,35,36)/b32-17-
InChIKeyCTYLIJANSDEJQP-KYHGBAKBSA-N
XLogP6.28
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 40915037
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300478
methyl 2-[[4-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]amino]benzoyl]amino]acetate
CID 46552556
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300487
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6907962
N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135560246

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide (CID 45076121) is N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is COc1ccc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1CSc1nc2ccccc2o1.
What is the InChIKey of N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
The InChIKey is CTYLIJANSDEJQP-KYHGBAKBSA-N. The full InChI is InChI=1S/C30H23FN4O4S/c1-38-26-15-10-19(16-21(26)18-40-30-34-25-8-4-5-9-27(25)39-30)17-32-35-28(36)20-11-13-22(14-12-20)33-29(37)23-6-2-3-7-24(23)31/h2-17H,18H2,1H3,(H,33,37)(H,35,36)/b32-17-.
What are the key properties of N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide?
N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide has a molecular weight of 554.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 45076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).