2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

C22H19NO5S — CID 3841463

IUPAC2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO5S/c1-27-19-11-14(20-23-17(12-29-20)21(24)25)9-10-18(19)28-22(26)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,17,20,23H,12H2,1H3,(H,24,25)
InChIKeyBHKCSEDVWIUVCH-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.86
Rot. Bonds5

About 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3841463) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3841463
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C22H19NO5S/c1-27-19-11-14(20-23-17(12-29-20)21(24)25)9-10-18(19)28-22(26)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,17,20,23H,12H2,1H3,(H,24,25)
InChIKeyBHKCSEDVWIUVCH-UHFFFAOYSA-N
XLogP3.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 689537
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743
(4R)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 61147260
2-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 19616029
2-naphthalen-1-yl-1,3-thiazolidine-4-carboxylic acid
CID 3141767

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 3841463) is 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2NC(C(=O)O)CS2)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BHKCSEDVWIUVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-27-19-11-14(20-23-17(12-29-20)21(24)25)9-10-18(19)28-22(26)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,17,20,23H,12H2,1H3,(H,24,25).
What are the key properties of 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(naphthalene-1-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3841463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).