N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide

C28H18N4O5S2 — CID 124529566

IUPACN-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)o2)cc1
InChIInChI=1S/C28H18N4O5S2/c1-36-18-9-6-16(7-10-18)25(33)31-29-15-19-11-13-24(37-19)39-28-30-22-12-8-17(14-23(22)38-28)32-26(34)20-4-2-3-5-21(20)27(32)35/h2-15H,1H3,(H,31,33)/b29-15-
InChIKeyWQNBWIOSUFIXLH-FDVSRXAVSA-N
MW554.61 g/mol
LogP5.61
Rot. Bonds7

About N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide

N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide (PubChem CID 124529566) has the molecular formula C28H18N4O5S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
PubChem CID124529566
Molecular FormulaC28H18N4O5S2
Molecular Weight554.61 g/mol
Exact Mass554.07
IUPAC NameN-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)o2)cc1
InChIInChI=1S/C28H18N4O5S2/c1-36-18-9-6-16(7-10-18)25(33)31-29-15-19-11-13-24(37-19)39-28-30-22-12-8-17(14-23(22)38-28)32-26(34)20-4-2-3-5-21(20)27(32)35/h2-15H,1H3,(H,31,33)/b29-15-
InChIKeyWQNBWIOSUFIXLH-FDVSRXAVSA-N
XLogP5.61
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide with MolForge

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Related Compounds

N-[(E)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 46502215
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 126001240
3-[[(5Z)-5-[[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 137035842
4-methoxy-N-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 1247126
2-[2-[5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035886
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035902
2-(4-methylphenoxy)-N-[[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]acetamide
CID 4623499
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
CID 6020464
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide (CID 124529566) is N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2ccc(Sc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)o2)cc1.
What is the InChIKey of N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide?
The InChIKey is WQNBWIOSUFIXLH-FDVSRXAVSA-N. The full InChI is InChI=1S/C28H18N4O5S2/c1-36-18-9-6-16(7-10-18)25(33)31-29-15-19-11-13-24(37-19)39-28-30-22-12-8-17(14-23(22)38-28)32-26(34)20-4-2-3-5-21(20)27(32)35/h2-15H,1H3,(H,31,33)/b29-15-.
What are the key properties of N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide?
N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide has a molecular weight of 554.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 124529566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).