5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole

C38H36N2S — CID 144856107

IUPAC5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole
SMILESC/C=C\c1c(C)c(C)c(/C=C\C)c2c1NC(c1ccc(-c3c4ccccc4nc4c(/C=C\C)c(C)ccc34)cc1)S2
InChIInChI=1S/C38H36N2S/c1-7-12-28-23(4)17-22-32-34(31-15-10-11-16-33(31)39-35(28)32)26-18-20-27(21-19-26)38-40-36-29(13-8-2)24(5)25(6)30(14-9-3)37(36)41-38/h7-22,38,40H,1-6H3/b12-7-,13-8-,14-9-
InChIKeyXGINHSZXYWOBBV-PEKHUZIYSA-N
MW552.79 g/mol
LogP11.30
Rot. Bonds5

About 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole

5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 144856107) has the molecular formula C38H36N2S and a molecular weight of 552.79 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID144856107
Molecular FormulaC38H36N2S
Molecular Weight552.79 g/mol
Exact Mass552.26
IUPAC Name5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole
SMILESC/C=C\c1c(C)c(C)c(/C=C\C)c2c1NC(c1ccc(-c3c4ccccc4nc4c(/C=C\C)c(C)ccc34)cc1)S2
InChIInChI=1S/C38H36N2S/c1-7-12-28-23(4)17-22-32-34(31-15-10-11-16-33(31)39-35(28)32)26-18-20-27(21-19-26)38-40-36-29(13-8-2)24(5)25(6)30(14-9-3)37(36)41-38/h7-22,38,40H,1-6H3/b12-7-,13-8-,14-9-
InChIKeyXGINHSZXYWOBBV-PEKHUZIYSA-N
XLogP11.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole with MolForge

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Related Compounds

7-(4-bromophenyl)-10-methyl-11-[(Z)-prop-1-enyl]benzo[c]acridine
CID 139323096
2-methyl-1-prop-1-enylnaphthalene
CID 123646968
2-chloro-4-dibenzothiophen-2-yl-7-methyl-8-[(Z)-prop-1-enyl]quinazoline;ethane
CID 145442336
3,4,9-trimethylacridine
CID 58813802
9-phenylacridin-4-ol
CID 59256664
2-[3-[6,7-dimethyl-5,8-bis[(Z)-prop-1-enyl]naphthalen-2-yl]-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 144775601
3,4-dimethylacridin-9-amine
CID 141072687
2-bromo-7-phenylbenzo[b][1,10]phenanthroline
CID 134559754
2-cyclopropyl-4-(4-fluorophenyl)-3-(2-methylsulfanylethenyl)quinoline
CID 123797068
2-cyclopropyl-3-(3,3-dimethylbut-1-enyl)-4-(4-methylphenyl)quinoline;2-cyclopropyl-3-[(E)-3,3-dimethylbut-1-enyl]-4-(4-methylphenyl)quinoline
CID 162286872
7-ethyl-4-methyl-2-phenyl-3,8-bis[(Z)-prop-1-enyl]quinoline
CID 166885144
[4-(4-fluoroacridin-9-yl)phenyl]-(2-methylphenyl)methanone
CID 172698178

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole (CID 144856107) is 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole is C/C=C\c1c(C)c(C)c(/C=C\C)c2c1NC(c1ccc(-c3c4ccccc4nc4c(/C=C\C)c(C)ccc34)cc1)S2.
What is the InChIKey of 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is XGINHSZXYWOBBV-PEKHUZIYSA-N. The full InChI is InChI=1S/C38H36N2S/c1-7-12-28-23(4)17-22-32-34(31-15-10-11-16-33(31)39-35(28)32)26-18-20-27(21-19-26)38-40-36-29(13-8-2)24(5)25(6)30(14-9-3)37(36)41-38/h7-22,38,40H,1-6H3/b12-7-,13-8-,14-9-.
What are the key properties of 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole?
5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 552.79 g/mol, XLogP of 11.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-[3-methyl-4-[(Z)-prop-1-enyl]acridin-9-yl]phenyl]-4,7-bis[(Z)-prop-1-enyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 144856107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).