methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate

C40H40N3O7S2+ — CID 89061510

IUPACmethyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
SMILESCCc1ccc(N(C(=O)c2c(-c3sc4ccccc4[n+]3C)c(=O)oc3cc(N(CC)CC)ccc23)S(=O)(=O)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C40H40N3O7S2/c1-6-26-13-18-28(19-14-26)43(52(47,48)30-21-15-27(16-22-30)17-24-35(44)49-5)38(45)36-31-23-20-29(42(7-2)8-3)25-33(31)50-40(46)37(36)39-41(4)32-11-9-10-12-34(32)51-39/h9-16,18-23,25H,6-8,17,24H2,1-5H3/q+1
InChIKeyGBCVKLKXYHEQFS-UHFFFAOYSA-N
MW738.91 g/mol
LogP7.05
Rot. Bonds12

About methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate

methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate (PubChem CID 89061510) has the molecular formula C40H40N3O7S2+ and a molecular weight of 738.91 g/mol. Its IUPAC name is methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
PubChem CID89061510
Molecular FormulaC40H40N3O7S2+
Molecular Weight738.91 g/mol
Exact Mass738.23
IUPAC Namemethyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
SMILESCCc1ccc(N(C(=O)c2c(-c3sc4ccccc4[n+]3C)c(=O)oc3cc(N(CC)CC)ccc23)S(=O)(=O)c2ccc(CCC(=O)OC)cc2)cc1
InChIInChI=1S/C40H40N3O7S2/c1-6-26-13-18-28(19-14-26)43(52(47,48)30-21-15-27(16-22-30)17-24-35(44)49-5)38(45)36-31-23-20-29(42(7-2)8-3)25-33(31)50-40(46)37(36)39-41(4)32-11-9-10-12-34(32)51-39/h9-16,18-23,25H,6-8,17,24H2,1-5H3/q+1
InChIKeyGBCVKLKXYHEQFS-UHFFFAOYSA-N
XLogP7.05
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate (CID 89061510) is methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate is CCc1ccc(N(C(=O)c2c(-c3sc4ccccc4[n+]3C)c(=O)oc3cc(N(CC)CC)ccc23)S(=O)(=O)c2ccc(CCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate?
The InChIKey is GBCVKLKXYHEQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N3O7S2/c1-6-26-13-18-28(19-14-26)43(52(47,48)30-21-15-27(16-22-30)17-24-35(44)49-5)38(45)36-31-23-20-29(42(7-2)8-3)25-33(31)50-40(46)37(36)39-41(4)32-11-9-10-12-34(32)51-39/h9-16,18-23,25H,6-8,17,24H2,1-5H3/q+1.
What are the key properties of methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate?
methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate has a molecular weight of 738.91 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 89061510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).