(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C26H29N3O2S — CID 50863818

IUPAC(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCN1c2cc(OC)c(/C=c3/sc4nc5ccccc5n4c3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C26H29N3O2S/c1-6-11-28-21-14-22(31-5)17(12-18(21)16(2)15-26(28,3)4)13-23-24(30)29-20-10-8-7-9-19(20)27-25(29)32-23/h7-10,12-14,16H,6,11,15H2,1-5H3/b23-13+
InChIKeyJCWONKYWAUMSEC-YDZHTSKRSA-N
MW447.60 g/mol
LogP4.97
Rot. Bonds4

About (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 50863818) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID50863818
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCN1c2cc(OC)c(/C=c3/sc4nc5ccccc5n4c3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C26H29N3O2S/c1-6-11-28-21-14-22(31-5)17(12-18(21)16(2)15-26(28,3)4)13-23-24(30)29-20-10-8-7-9-19(20)27-25(29)32-23/h7-10,12-14,16H,6,11,15H2,1-5H3/b23-13+
InChIKeyJCWONKYWAUMSEC-YDZHTSKRSA-N
XLogP4.97
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 132669413
5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50863955
(2Z)-2-[[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 125043699
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
(2Z)-2-[(5-iodo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1049657
2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3094586
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 50863810
(5Z)-3-butan-2-yl-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50863823
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889590
N-(4-methoxyphenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50864046
(2Z)-2-[(2-methoxynaphthalen-1-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1005041

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 50863818) is (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCCN1c2cc(OC)c(/C=c3/sc4nc5ccccc5n4c3=O)cc2C(C)CC1(C)C.
What is the InChIKey of (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is JCWONKYWAUMSEC-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-6-11-28-21-14-22(31-5)17(12-18(21)16(2)15-26(28,3)4)13-23-24(30)29-20-10-8-7-9-19(20)27-25(29)32-23/h7-10,12-14,16H,6,11,15H2,1-5H3/b23-13+.
What are the key properties of (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 447.60 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 50863818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).