(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C22H17NO4S — CID 55326197

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3nc4ccccc4s3)c2cc1C
InChIInChI=1S/C22H17NO4S/c1-13-9-16-15(11-22(25)27-18(16)10-14(13)2)12-26-21(24)8-7-20-23-17-5-3-4-6-19(17)28-20/h3-11H,12H2,1-2H3/b8-7+
InChIKeyDFVIVXHJNBKVOT-BQYQJAHWSA-N
MW391.45 g/mol
LogP4.78
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 55326197) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID55326197
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3nc4ccccc4s3)c2cc1C
InChIInChI=1S/C22H17NO4S/c1-13-9-16-15(11-22(25)27-18(16)10-14(13)2)12-26-21(24)8-7-20-23-17-5-3-4-6-19(17)28-20/h3-11H,12H2,1-2H3/b8-7+
InChIKeyDFVIVXHJNBKVOT-BQYQJAHWSA-N
XLogP4.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
(6,7-dimethyl-2-oxochromen-4-yl)methyl 1-benzothiophene-2-carboxylate
CID 7490468
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738802
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 6219607
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-phenylbenzoate
CID 7229157

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 55326197) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1cc2oc(=O)cc(COC(=O)/C=C/c3nc4ccccc4s3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is DFVIVXHJNBKVOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-13-9-16-15(11-22(25)27-18(16)10-14(13)2)12-26-21(24)8-7-20-23-17-5-3-4-6-19(17)28-20/h3-11H,12H2,1-2H3/b8-7+.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 391.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55326197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).