2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C30H20N2O2S2 — CID 2875601

IUPAC2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccccc1C1C(C=c2sc3nc4ccccc4n3c2=O)=C(c2cccs2)Oc2ccccc21
InChIInChI=1S/C30H20N2O2S2/c1-18-9-2-3-10-19(18)27-20-11-4-7-14-24(20)34-28(25-15-8-16-35-25)21(27)17-26-29(33)32-23-13-6-5-12-22(23)31-30(32)36-26/h2-17,27H,1H3
InChIKeyBNXMZOMFYVZTQP-UHFFFAOYSA-N
MW504.64 g/mol
LogP6.41
Rot. Bonds3

About 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2875601) has the molecular formula C30H20N2O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2875601
Molecular FormulaC30H20N2O2S2
Molecular Weight504.64 g/mol
Exact Mass504.10
IUPAC Name2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccccc1C1C(C=c2sc3nc4ccccc4n3c2=O)=C(c2cccs2)Oc2ccccc21
InChIInChI=1S/C30H20N2O2S2/c1-18-9-2-3-10-19(18)27-20-11-4-7-14-24(20)34-28(25-15-8-16-35-25)21(27)17-26-29(33)32-23-13-6-5-12-22(23)31-30(32)36-26/h2-17,27H,1H3
InChIKeyBNXMZOMFYVZTQP-UHFFFAOYSA-N
XLogP6.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2875601) is 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1ccccc1C1C(C=c2sc3nc4ccccc4n3c2=O)=C(c2cccs2)Oc2ccccc21.
What is the InChIKey of 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is BNXMZOMFYVZTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O2S2/c1-18-9-2-3-10-19(18)27-20-11-4-7-14-24(20)34-28(25-15-8-16-35-25)21(27)17-26-29(33)32-23-13-6-5-12-22(23)31-30(32)36-26/h2-17,27H,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 504.64 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-2-thiophen-2-yl-4H-chromen-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2875601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).