3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C27H24FN5OS2 — CID 72520657

IUPAC3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\SC(=C2SC3C=CC(F)=CC3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H24FN5OS2/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26/h4-14,22-23,30H,3,16H2,1-2H3/b26-24?,31-27-
InChIKeyBMEWOYQSJHIDCK-INABEGHISA-N
MW517.66 g/mol
LogP5.76
Rot. Bonds5

About 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 72520657) has the molecular formula C27H24FN5OS2 and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

Compound Name3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
PubChem CID72520657
Molecular FormulaC27H24FN5OS2
Molecular Weight517.66 g/mol
Exact Mass517.14
IUPAC Name3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
SMILESCCNc1ccc(C#N)cc1/N=C1\SC(=C2SC3C=CC(F)=CC3N2C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H24FN5OS2/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26/h4-14,22-23,30H,3,16H2,1-2H3/b26-24?,31-27-
InChIKeyBMEWOYQSJHIDCK-INABEGHISA-N
XLogP5.76
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The IUPAC name of 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 72520657) is 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.
What is the SMILES notation for 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The canonical SMILES for 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\SC(=C2SC3C=CC(F)=CC3N2C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
The InChIKey is BMEWOYQSJHIDCK-INABEGHISA-N. The full InChI is InChI=1S/C27H24FN5OS2/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26/h4-14,22-23,30H,3,16H2,1-2H3/b26-24?,31-27-.
What are the key properties of 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?
3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 517.66 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzyl-5-(5-fluoro-3-methyl-3a,7a-dihydro-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 72520657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).