N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine

C43H32N2S2 — CID 134228586

IUPACN-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine
SMILESC=Nc1ccc(C)cc1SCc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H32N2S2/c1-27-12-22-37(44-3)39(24-27)46-26-29-14-16-30(17-15-29)41-33-8-4-6-10-35(33)42(36-11-7-5-9-34(36)41)31-18-20-32(21-19-31)43-45-38-23-13-28(2)25-40(38)47-43/h4-25H,3,26H2,1-2H3
InChIKeyCIXHPCTWYLFZDJ-UHFFFAOYSA-N
MW640.88 g/mol
LogP12.84
Rot. Bonds7

About N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine

N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine (PubChem CID 134228586) has the molecular formula C43H32N2S2 and a molecular weight of 640.88 g/mol. Its IUPAC name is N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine.

Molecular Properties

Compound NameN-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine
PubChem CID134228586
Molecular FormulaC43H32N2S2
Molecular Weight640.88 g/mol
Exact Mass640.20
IUPAC NameN-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine
SMILESC=Nc1ccc(C)cc1SCc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccccc23)cc1
InChIInChI=1S/C43H32N2S2/c1-27-12-22-37(44-3)39(24-27)46-26-29-14-16-30(17-15-29)41-33-8-4-6-10-35(33)42(36-11-7-5-9-34(36)41)31-18-20-32(21-19-31)43-45-38-23-13-28(2)25-40(38)47-43/h4-25H,3,26H2,1-2H3
InChIKeyCIXHPCTWYLFZDJ-UHFFFAOYSA-N
XLogP12.84
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole
CID 126498869
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
6-methyl-2-[4-[12-[4-(6-methyl-5-pentan-2-yl-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
CID 143449188
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
CID 59412760
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene;2-tert-butyl-5,6,11,12-tetrakis(4-tert-butylphenyl)-8-methyltetracene;6-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole;5,6,11,12-tetranaphthalen-2-yltetracene;5,6,11,12-tetraphenyltetracene
CID 160700143
2-[4-[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]-6-methyl-1,3-benzothiazole
CID 166850337
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine?
The IUPAC name of N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine (CID 134228586) is N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine.
What is the SMILES notation for N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine?
The canonical SMILES for N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine is C=Nc1ccc(C)cc1SCc1ccc(-c2c3ccccc3c(-c3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine?
The InChIKey is CIXHPCTWYLFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2S2/c1-27-12-22-37(44-3)39(24-27)46-26-29-14-16-30(17-15-29)41-33-8-4-6-10-35(33)42(36-11-7-5-9-34(36)41)31-18-20-32(21-19-31)43-45-38-23-13-28(2)25-40(38)47-43/h4-25H,3,26H2,1-2H3.
What are the key properties of N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine?
N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine has a molecular weight of 640.88 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine is sourced from PubChem (CID 134228586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).