(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine

C22H18N2S — CID 21239629

IUPAC(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
SMILESC(=N/c1nc2c(s1)CCCC2)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H18N2S/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)19(17)14-23-22-24-20-11-5-6-12-21(20)25-22/h1-4,7-10,13-14H,5-6,11-12H2/b23-14+
InChIKeyVYSCSDAINHDAMY-OEAKJJBVSA-N
MW342.47 g/mol
LogP6.08
Rot. Bonds2

About (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine

(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine (PubChem CID 21239629) has the molecular formula C22H18N2S and a molecular weight of 342.47 g/mol. Its IUPAC name is (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine.

Molecular Properties

Compound Name(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
PubChem CID21239629
Molecular FormulaC22H18N2S
Molecular Weight342.47 g/mol
Exact Mass342.12
IUPAC Name(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine
SMILESC(=N/c1nc2c(s1)CCCC2)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H18N2S/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)19(17)14-23-22-24-20-11-5-6-12-21(20)25-22/h1-4,7-10,13-14H,5-6,11-12H2/b23-14+
InChIKeyVYSCSDAINHDAMY-OEAKJJBVSA-N
XLogP6.08
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135836709
2,4-dichloro-6-[(E)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yliminomethyl]phenol
CID 135799813
1-phenylethyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)diazene
CID 91899728
1-anthracen-9-yl-N-naphthalen-2-ylmethanimine
CID 13497417
(NZ)-N-(anthracen-9-ylmethylidene)hydroxylamine
CID 5355154
1-anthracen-9-yl-N-(3,5-dichlorophenyl)methanimine
CID 4162835
1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
CID 1130023
isoquinolin-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 104504537
3-(anthracen-9-ylmethylideneamino)phenol
CID 5140429
1-anthracen-9-yl-N-(3-chlorophenyl)methanimine
CID 5218949
1-anthracen-9-yl-N-(1,2,4-triazol-4-yl)methanimine
CID 760728
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621

Frequently Asked Questions

What is the IUPAC name of (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine?
The IUPAC name of (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine (CID 21239629) is (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine.
What is the SMILES notation for (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine?
The canonical SMILES for (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine is C(=N/c1nc2c(s1)CCCC2)\c1c2ccccc2cc2ccccc12.
What is the InChIKey of (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine?
The InChIKey is VYSCSDAINHDAMY-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N2S/c1-3-9-17-15(7-1)13-16-8-2-4-10-18(16)19(17)14-23-22-24-20-11-5-6-12-21(20)25-22/h1-4,7-10,13-14H,5-6,11-12H2/b23-14+.
What are the key properties of (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine?
(E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine has a molecular weight of 342.47 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-anthracen-9-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanimine is sourced from PubChem (CID 21239629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).