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

C28H25N2O4S+ — CID 11479189

IUPACphenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C28H25N2O4S/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/h6-17H,4-5H2,1-3H3/q+1
InChIKeyBZEQQSQSQHUUQD-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.56
Rot. Bonds6

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

phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate (PubChem CID 11479189) has the molecular formula C28H25N2O4S+ and a molecular weight of 485.59 g/mol. Its IUPAC name is phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Namephenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate
PubChem CID11479189
Molecular FormulaC28H25N2O4S+
Molecular Weight485.59 g/mol
Exact Mass485.15
IUPAC Namephenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate
SMILESCCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C28H25N2O4S/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/h6-17H,4-5H2,1-3H3/q+1
InChIKeyBZEQQSQSQHUUQD-UHFFFAOYSA-N
XLogP5.56
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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?
The IUPAC name of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate (CID 11479189) is phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate.
What is the SMILES notation for phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate?
The canonical SMILES for phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate is CCN(CC)c1ccc2c(C(=O)Oc3ccccc3)c(-c3sc4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate?
The InChIKey is BZEQQSQSQHUUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O4S/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/h6-17H,4-5H2,1-3H3/q+1.
What are the key properties of phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate?
phenyl 7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11479189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).