(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

C23H27N3O4S — CID 40838896

IUPAC(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H27N3O4S/c1-30-20-6-5-15(22-24-18(13-31-22)23(28)29)8-17(20)12-25-9-14-7-16(11-25)19-3-2-4-21(27)26(19)10-14/h2-6,8,14,16,18,22,24H,7,9-13H2,1H3,(H,28,29)/t14-,16+,18-,22-/m0/s1
InChIKeyMHTNSZSQTDOLMT-GIJXAMHUSA-N
MW441.55 g/mol
LogP2.26
Rot. Bonds5

About (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 40838896) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID40838896
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H27N3O4S/c1-30-20-6-5-15(22-24-18(13-31-22)23(28)29)8-17(20)12-25-9-14-7-16(11-25)19-3-2-4-21(27)26(19)10-14/h2-6,8,14,16,18,22,24H,7,9-13H2,1H3,(H,28,29)/t14-,16+,18-,22-/m0/s1
InChIKeyMHTNSZSQTDOLMT-GIJXAMHUSA-N
XLogP2.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,4R)-2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 840170
(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 52993533
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(1S,9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353885
(9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44657793
(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98121638
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
11-[(8-methoxy-2H-chromen-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171153309
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754482

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 40838896) is (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MHTNSZSQTDOLMT-GIJXAMHUSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-30-20-6-5-15(22-24-18(13-31-22)23(28)29)8-17(20)12-25-9-14-7-16(11-25)19-3-2-4-21(27)26(19)10-14/h2-6,8,14,16,18,22,24H,7,9-13H2,1H3,(H,28,29)/t14-,16+,18-,22-/m0/s1.
What are the key properties of (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 40838896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).