phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate

C29H25F3N2O7S2 — CID 11479188

IUPACphenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H25N2O4S.CHF3O3S/c1-4-30(5-2)18-15-16-20-22(17-18)34-28(32)25(24(20)27(31)33-19-11-7-6-8-12-19)26-29(3)21-13-9-10-14-23(21)35-26;2-1(3,4)8(5,6)7/h6-17H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyASOSVZOMLAFWAG-UHFFFAOYSA-M
MW634.65 g/mol
LogP5.62
Rot. Bonds6

About phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate

phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate (PubChem CID 11479188) has the molecular formula C29H25F3N2O7S2 and a molecular weight of 634.65 g/mol. Its IUPAC name is phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate
PubChem CID11479188
Molecular FormulaC29H25F3N2O7S2
Molecular Weight634.65 g/mol
Exact Mass634.11
IUPAC Namephenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H25N2O4S.CHF3O3S/c1-4-30(5-2)18-15-16-20-22(17-18)34-28(32)25(24(20)27(31)33-19-11-7-6-8-12-19)26-29(3)21-13-9-10-14-23(21)35-26;2-1(3,4)8(5,6)7/h6-17H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyASOSVZOMLAFWAG-UHFFFAOYSA-M
XLogP5.62
TPSA120.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate?
The IUPAC name of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate (CID 11479188) is phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate is CCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate?
The InChIKey is ASOSVZOMLAFWAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N2O4S.CHF3O3S/c1-4-30(5-2)18-15-16-20-22(17-18)34-28(32)25(24(20)27(31)33-19-11-7-6-8-12-19)26-29(3)21-13-9-10-14-23(21)35-26;2-1(3,4)8(5,6)7/h6-17H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate?
phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate has a molecular weight of 634.65 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 11479188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).