(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile

C26H18N4OS2 — CID 136815858

IUPAC(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)[C@H](c2ccc(OC)cc2)C(C#N)=C2Sc3ccccc3N21
InChIInChI=1S/C26H18N4OS2/c1-31-16-12-10-15(11-13-16)22-17(14-27)26-30(19-7-3-5-9-21(19)33-26)24(28)23(22)25-29-18-6-2-4-8-20(18)32-25/h2-13,22,28-29H,1H3/b25-23?,28-24-/t22-/m1/s1
InChIKeyBRSWPFJOKZZNBJ-JPUGNGRESA-N
MW466.59 g/mol
LogP6.55
Rot. Bonds2

About (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile

(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile (PubChem CID 136815858) has the molecular formula C26H18N4OS2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
PubChem CID136815858
Molecular FormulaC26H18N4OS2
Molecular Weight466.59 g/mol
Exact Mass466.09
IUPAC Name(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)[C@H](c2ccc(OC)cc2)C(C#N)=C2Sc3ccccc3N21
InChIInChI=1S/C26H18N4OS2/c1-31-16-12-10-15(11-13-16)22-17(14-27)26-30(19-7-3-5-9-21(19)33-26)24(28)23(22)25-29-18-6-2-4-8-20(18)32-25/h2-13,22,28-29H,1H3/b25-23?,28-24-/t22-/m1/s1
InChIKeyBRSWPFJOKZZNBJ-JPUGNGRESA-N
XLogP6.55
TPSA72.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-[5-(4-nitrophenyl)furan-2-yl]-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
CID 135782633
21-ethoxy-17-hydroxy-2-imino-10-thia-3,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(21),4,6,8,11,14(19),15,17-octaene-12-carbonitrile
CID 135798913
(3R,4Z)-4-(3H-1,3-benzothiazol-2-ylidene)-5-imino-1-(4-methylphenyl)-3-phenylpyrrolidin-2-one
CID 135777305
ethyl 9-amino-6-cyano-7-(4-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273371
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 867906
ethyl (1R,3R)-4-cyano-1-(4-methoxyphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 10786700
(3E)-3-(3H-1,3-benzothiazol-2-ylidene)-6-(ethoxymethylidene)-4-(4-methoxyphenyl)-7,8-dihydro-4H-chromene-2,5-dione
CID 170995342
(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 7347031
ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273373
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
methyl 9-amino-6-cyano-11-oxo-7-phenyl-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273350
2-(4-methoxyphenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
CID 14118925

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The IUPAC name of (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile (CID 136815858) is (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile.
What is the SMILES notation for (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The canonical SMILES for (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile is [H]/N=C1/C(=C2Nc3ccccc3S2)[C@H](c2ccc(OC)cc2)C(C#N)=C2Sc3ccccc3N21.
What is the InChIKey of (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
The InChIKey is BRSWPFJOKZZNBJ-JPUGNGRESA-N. The full InChI is InChI=1S/C26H18N4OS2/c1-31-16-12-10-15(11-13-16)22-17(14-27)26-30(19-7-3-5-9-21(19)33-26)24(28)23(22)25-29-18-6-2-4-8-20(18)32-25/h2-13,22,28-29H,1H3/b25-23?,28-24-/t22-/m1/s1.
What are the key properties of (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile?
(3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile has a molecular weight of 466.59 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3H-1,3-benzothiazol-2-ylidene)-1-imino-3-(4-methoxyphenyl)-3H-pyrido[2,1-b][1,3]benzothiazole-4-carbonitrile is sourced from PubChem (CID 136815858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).