trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H22N2O6S — CID 95391091

IUPACtrans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C17H22N2O6S/c1-17(2)13(14(17)16(21)22)15(20)18-10-5-6-11(12(9-10)25-3)19-7-4-8-26(19,23)24/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyQIWMHRQULRQXLM-ZIAGYGMSSA-N
MW382.44 g/mol
LogP1.53
Rot. Bonds5

About trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391091) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391091
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nametrans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C17H22N2O6S/c1-17(2)13(14(17)16(21)22)15(20)18-10-5-6-11(12(9-10)25-3)19-7-4-8-26(19,23)24/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyQIWMHRQULRQXLM-ZIAGYGMSSA-N
XLogP1.53
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-cyclohexyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505703
1-(3-chlorophenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505706
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110623074
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
CID 110303656
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 110623063
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303648
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391091) is trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1cc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)ccc1N1CCCS1(=O)=O.
What is the InChIKey of trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QIWMHRQULRQXLM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-17(2)13(14(17)16(21)22)15(20)18-10-5-6-11(12(9-10)25-3)19-7-4-8-26(19,23)24/h5-6,9,13-14H,4,7-8H2,1-3H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).