2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

C26H26N2O4S — CID 44541463

IUPAC2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C26H26N2O4S/c1-26(2)12-16(29)22-19(13-26)32-24(27)23(25-28-15-7-5-6-8-20(15)33-25)21(22)14-9-10-17(30-3)18(11-14)31-4/h5-11,21H,12-13,27H2,1-4H3
InChIKeyWNLUUODFJCVCIL-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.40
Rot. Bonds4

About 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one

2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 44541463) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
PubChem CID44541463
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C26H26N2O4S/c1-26(2)12-16(29)22-19(13-26)32-24(27)23(25-28-15-7-5-6-8-20(15)33-25)21(22)14-9-10-17(30-3)18(11-14)31-4/h5-11,21H,12-13,27H2,1-4H3
InChIKeyWNLUUODFJCVCIL-UHFFFAOYSA-N
XLogP5.40
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1043326
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
ethyl (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 8613994
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 102098013
(9R)-9-(3,4-dimethoxyphenyl)-13-(2-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022123
(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 1107067
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2002847
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
(9S)-9-(3,4-dimethoxyphenyl)-13-(3-hydroxynaphthalen-2-yl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2008232
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one (CID 44541463) is 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is WNLUUODFJCVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-26(2)12-16(29)22-19(13-26)32-24(27)23(25-28-15-7-5-6-8-20(15)33-25)21(22)14-9-10-17(30-3)18(11-14)31-4/h5-11,21H,12-13,27H2,1-4H3.
What are the key properties of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one?
2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 462.57 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 44541463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).