(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H18N4O2S — CID 2298815

IUPAC(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1
InChIInChI=1S/C21H18N4O2S/c1-11-7-12(2)18-16(8-11)25-19(26)17(28-20(25)22-18)10-13-5-6-14-15(9-13)24(4)21(27)23(14)3/h5-10H,1-4H3/b17-10+
InChIKeyYUTWQOUWDPILBV-LICLKQGHSA-N
MW390.47 g/mol
LogP2.26
Rot. Bonds1

About (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2298815) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2298815
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1
InChIInChI=1S/C21H18N4O2S/c1-11-7-12(2)18-16(8-11)25-19(26)17(28-20(25)22-18)10-13-5-6-14-15(9-13)24(4)21(27)23(14)3/h5-10H,1-4H3/b17-10+
InChIKeyYUTWQOUWDPILBV-LICLKQGHSA-N
XLogP2.26
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2298815) is (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(C)c2nc3s/c(=C/c4ccc5c(c4)n(C)c(=O)n5C)c(=O)n3c2c1.
What is the InChIKey of (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is YUTWQOUWDPILBV-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-11-7-12(2)18-16(8-11)25-19(26)17(28-20(25)22-18)10-13-5-6-14-15(9-13)24(4)21(27)23(14)3/h5-10H,1-4H3/b17-10+.
What are the key properties of (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 390.47 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2298815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).