(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate

C30H26N2O4S — CID 20723911

IUPAC(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
SMILESC=Cc1ccc(COC(=O)c2ccc3nc(-c4cc5ccc(N(CC)CC)cc5oc4=O)sc3c2)cc1
InChIInChI=1S/C30H26N2O4S/c1-4-19-7-9-20(10-8-19)18-35-29(33)22-12-14-25-27(16-22)37-28(31-25)24-15-21-11-13-23(32(5-2)6-3)17-26(21)36-30(24)34/h4,7-17H,1,5-6,18H2,2-3H3
InChIKeyRCVOYQLVVNUQAC-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.92
Rot. Bonds8

About (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate

(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 20723911) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID20723911
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Name(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate
SMILESC=Cc1ccc(COC(=O)c2ccc3nc(-c4cc5ccc(N(CC)CC)cc5oc4=O)sc3c2)cc1
InChIInChI=1S/C30H26N2O4S/c1-4-19-7-9-20(10-8-19)18-35-29(33)22-12-14-25-27(16-22)37-28(31-25)24-15-21-11-13-23(32(5-2)6-3)17-26(21)36-30(24)34/h4,7-17H,1,5-6,18H2,2-3H3
InChIKeyRCVOYQLVVNUQAC-UHFFFAOYSA-N
XLogP6.92
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one);iridium;(Z)-pent-2-ene-2,4-diol
CID 11636602
3-(5-butyl-1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
CID 22088884
2-[butyl-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]sulfanyl]amino]ethyl 2-methylprop-2-enoate
CID 171502572
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
7-(diethylamino)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]chromen-2-one
CID 88884676
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
CID 15538581
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
CID 10519425
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1H-benzimidazol-2-yl)-7-(N-phenylanilino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one;ethyl 2-oxo-7-(N-phenylanilino)chromene-3-carboxylate;2-oxo-7-(N-phenylanilino)chromene-3-carboxylic acid
CID 157229174
7-(diethylamino)-3-(7-methylbenzo[e][1,3]benzothiazol-2-yl)chromen-2-one
CID 58927036
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
[7-(diethylamino)-2-oxochromen-3-yl] prop-2-enoate
CID 150284417

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate (CID 20723911) is (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate is C=Cc1ccc(COC(=O)c2ccc3nc(-c4cc5ccc(N(CC)CC)cc5oc4=O)sc3c2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RCVOYQLVVNUQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-4-19-7-9-20(10-8-19)18-35-29(33)22-12-14-25-27(16-22)37-28(31-25)24-15-21-11-13-23(32(5-2)6-3)17-26(21)36-30(24)34/h4,7-17H,1,5-6,18H2,2-3H3.
What are the key properties of (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate?
(4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 20723911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).