(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid

C14H17NO2S — CID 107774092

IUPAC(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CCCCc3ccccc32)N1
InChIInChI=1S/C14H17NO2S/c16-13(17)12-9-18-14(15-12)8-4-3-6-10-5-1-2-7-11(10)14/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,16,17)/t12-,14?/m1/s1
InChIKeyYMMWEBBHRNQYFB-PUODRLBUSA-N
MW263.36 g/mol
LogP2.36
Rot. Bonds1

About (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid

(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid (PubChem CID 107774092) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid
PubChem CID107774092
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CCCCc3ccccc32)N1
InChIInChI=1S/C14H17NO2S/c16-13(17)12-9-18-14(15-12)8-4-3-6-10-5-1-2-7-11(10)14/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,16,17)/t12-,14?/m1/s1
InChIKeyYMMWEBBHRNQYFB-PUODRLBUSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid with MolForge

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Related Compounds

(4S)-spiro[1,3-thiazolidine-2,4'-2,3-dihydro-1H-naphthalene]-4-carboxylic acid
CID 107773945
7'-methoxyspiro[1,3-thiazolidine-2,4'-2,3-dihydro-1H-naphthalene]-4-carboxylic acid
CID 80500549
1',1'-dimethylspiro[1,3-thiazinane-2,4'-2,3-dihydronaphthalene]-4-carboxylic acid
CID 80500616
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
(3R)-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 1239785
spiro[1,3-thiazinane-2,3'-2,4-dihydro-1H-naphthalene]-4-carboxylic acid
CID 80500014
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
2-methyl-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylic acid
CID 80500608
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
spiro[1,2-dihydroisoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];hydrochloride
CID 45262581
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183

Frequently Asked Questions

What is the IUPAC name of (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid?
The IUPAC name of (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid (CID 107774092) is (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid.
What is the SMILES notation for (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid?
The canonical SMILES for (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid is O=C(O)[C@H]1CSC2(CCCCc3ccccc32)N1.
What is the InChIKey of (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid?
The InChIKey is YMMWEBBHRNQYFB-PUODRLBUSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-13(17)12-9-18-14(15-12)8-4-3-6-10-5-1-2-7-11(10)14/h1-2,5,7,12,15H,3-4,6,8-9H2,(H,16,17)/t12-,14?/m1/s1.
What are the key properties of (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid?
(4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-spiro[1,3-thiazolidine-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-carboxylic acid is sourced from PubChem (CID 107774092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).