(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

C25H27N3OS — CID 125043699

IUPAC(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
SMILESCC(C)N1c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C25H27N3OS/c1-15(2)28-20-11-10-17(12-18(20)16(3)14-25(28,4)5)13-22-23(29)27-21-9-7-6-8-19(21)26-24(27)30-22/h6-13,15-16H,14H2,1-5H3/b22-13-/t16-/m1/s1
InChIKeyUWERWTYVWOXPIS-NXUSMQHESA-N
MW417.58 g/mol
LogP4.96
Rot. Bonds2

About (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

(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 (PubChem CID 125043699) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125043699
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name(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
SMILESCC(C)N1c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2[C@H](C)CC1(C)C
InChIInChI=1S/C25H27N3OS/c1-15(2)28-20-11-10-17(12-18(20)16(3)14-25(28,4)5)13-22-23(29)27-21-9-7-6-8-19(21)26-24(27)30-22/h6-13,15-16H,14H2,1-5H3/b22-13-/t16-/m1/s1
InChIKeyUWERWTYVWOXPIS-NXUSMQHESA-N
XLogP4.96
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
2-[(4-propan-2-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3126656
(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
2-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1277593
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
(2E)-2-[[3-ethoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2273821
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 682128
2-[(3-bromo-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1250170
(5Z)-2-(2-methylphenyl)imino-5-[[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
CID 136827282
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008
4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]benzonitrile
CID 92967136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2[C@H](C)CC1(C)C.
What is the InChIKey of (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?
The InChIKey is UWERWTYVWOXPIS-NXUSMQHESA-N. The full InChI is InChI=1S/C25H27N3OS/c1-15(2)28-20-11-10-17(12-18(20)16(3)14-25(28,4)5)13-22-23(29)27-21-9-7-6-8-19(21)26-24(27)30-22/h6-13,15-16H,14H2,1-5H3/b22-13-/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.58 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125043699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).