2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C42H18F4N2O4S2 — CID 164947208

IUPAC2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc2c(cc(C)c3nc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc32)c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc12
InChIInChI=1S/C42H18F4N2O4S2/c1-15-3-25-26(41-35(15)47-33(53-41)13-27-37(49)21-5-17-9-29(43)30(44)10-18(17)6-22(21)38(27)50)4-16(2)36-42(25)54-34(48-36)14-28-39(51)23-7-19-11-31(45)32(46)12-20(19)8-24(23)40(28)52/h3-14H,1-2H3
InChIKeyCNHHNLBZQROYLW-UHFFFAOYSA-N
MW754.74 g/mol
LogP10.46
Rot. Bonds2

About 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164947208) has the molecular formula C42H18F4N2O4S2 and a molecular weight of 754.74 g/mol. Its IUPAC name is 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
PubChem CID164947208
Molecular FormulaC42H18F4N2O4S2
Molecular Weight754.74 g/mol
Exact Mass754.06
IUPAC Name2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc2c(cc(C)c3nc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc32)c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc12
InChIInChI=1S/C42H18F4N2O4S2/c1-15-3-25-26(41-35(15)47-33(53-41)13-27-37(49)21-5-17-9-29(43)30(44)10-18(17)6-22(21)38(27)50)4-16(2)36-42(25)54-34(48-36)14-28-39(51)23-7-19-11-31(45)32(46)12-20(19)8-24(23)40(28)52/h3-14H,1-2H3
InChIKeyCNHHNLBZQROYLW-UHFFFAOYSA-N
XLogP10.46
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164947208) is 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is Cc1cc2c(cc(C)c3nc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc32)c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc12.
What is the InChIKey of 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
The InChIKey is CNHHNLBZQROYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F4N2O4S2/c1-15-3-25-26(41-35(15)47-33(53-41)13-27-37(49)21-5-17-9-29(43)30(44)10-18(17)6-22(21)38(27)50)4-16(2)36-42(25)54-34(48-36)14-28-39(51)23-7-19-11-31(45)32(46)12-20(19)8-24(23)40(28)52/h3-14H,1-2H3.
What are the key properties of 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?
2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 754.74 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-5,10-dimethyl-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164947208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).