(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide

C20H19FN2O2S2 — CID 94609089

IUPAC(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)[C@@H]1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O2S2/c21-14-6-7-18-15(10-14)16(8-9-27-18)22-19(24)17-11-26-12-23(17)20(25)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H,22,24)/t16-,17-/m0/s1
InChIKeyBEDKRQMREXLWQG-IRXDYDNUSA-N
MW402.52 g/mol
LogP3.69
Rot. Bonds3

About (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide

(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide (PubChem CID 94609089) has the molecular formula C20H19FN2O2S2 and a molecular weight of 402.52 g/mol. Its IUPAC name is (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide
PubChem CID94609089
Molecular FormulaC20H19FN2O2S2
Molecular Weight402.52 g/mol
Exact Mass402.09
IUPAC Name(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)[C@@H]1CSCN1C(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O2S2/c21-14-6-7-18-15(10-14)16(8-9-27-18)22-19(24)17-11-26-12-23(17)20(25)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H,22,24)/t16-,17-/m0/s1
InChIKeyBEDKRQMREXLWQG-IRXDYDNUSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-N-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 51330773
3-benzoyl-N-(4-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 3548133
2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60940880
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71898533
(1S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 97017102
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43703539
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668

Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide (CID 94609089) is (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide is O=C(N[C@H]1CCSc2ccc(F)cc21)[C@@H]1CSCN1C(=O)c1ccccc1.
What is the InChIKey of (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is BEDKRQMREXLWQG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H19FN2O2S2/c21-14-6-7-18-15(10-14)16(8-9-27-18)22-19(24)17-11-26-12-23(17)20(25)13-4-2-1-3-5-13/h1-7,10,16-17H,8-9,11-12H2,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzoyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 94609089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).