trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H18N2O5S — CID 154842557

IUPACtrans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)Nc1cccc(CN2CCCS2(=O)=O)c1
InChIInChI=1S/C15H18N2O5S/c18-14(12-8-13(12)15(19)20)16-11-4-1-3-10(7-11)9-17-5-2-6-23(17,21)22/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,16,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyWWSVCLQVRZZYTR-CHWSQXEVSA-N
MW338.39 g/mol
LogP0.88
Rot. Bonds5

About trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 154842557) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID154842557
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nametrans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)Nc1cccc(CN2CCCS2(=O)=O)c1
InChIInChI=1S/C15H18N2O5S/c18-14(12-8-13(12)15(19)20)16-11-4-1-3-10(7-11)9-17-5-2-6-23(17,21)22/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,16,18)(H,19,20)/t12-,13-/m1/s1
InChIKeyWWSVCLQVRZZYTR-CHWSQXEVSA-N
XLogP0.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934101
cis-(1S,2R)-2-[[3-(methoxymethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366056
2-[(3-ethylphenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390366
2-[[3-(diethylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941731
cis-(1S,2R)-2-[(3-hydroxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 11877929
N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 146076678
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]piperidine-4-carboxamide
CID 166328641
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
2-[[3-(methanesulfonamido)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60940520
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
cis-(1R,2S)-N-[3-(morpholin-4-ylmethyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 51699063
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 154842557) is trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cccc(CN2CCCS2(=O)=O)c1.
What is the InChIKey of trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WWSVCLQVRZZYTR-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18N2O5S/c18-14(12-8-13(12)15(19)20)16-11-4-1-3-10(7-11)9-17-5-2-6-23(17,21)22/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,16,18)(H,19,20)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154842557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).