1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C15H20ClN3O4S — CID 100674947

IUPAC1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H20ClN3O4S/c16-13-5-4-11(9-14(13)19-6-2-8-24(19,21)22)18-15(20)17-10-12-3-1-7-23-12/h4-5,9,12H,1-3,6-8,10H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyIHRFJIFSYSAIJH-LBPRGKRZSA-N
MW373.86 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 100674947) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID100674947
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C15H20ClN3O4S/c16-13-5-4-11(9-14(13)19-6-2-8-24(19,21)22)18-15(20)17-10-12-3-1-7-23-12/h4-5,9,12H,1-3,6-8,10H2,(H2,17,18,20)/t12-/m0/s1
InChIKeyIHRFJIFSYSAIJH-LBPRGKRZSA-N
XLogP2.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94686442
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
CID 91812706
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-(oxan-2-yl)acetamide
CID 110623141
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 30375397
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110621311

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 100674947) is 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is IHRFJIFSYSAIJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c16-13-5-4-11(9-14(13)19-6-2-8-24(19,21)22)18-15(20)17-10-12-3-1-7-23-12/h4-5,9,12H,1-3,6-8,10H2,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 373.86 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 100674947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).