1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea

C14H21N3O4S2 — CID 128859262

IUPAC1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea
SMILESCC1(C)CCc2sc(NC(=O)NCC3(O)CCS(=O)(=O)C3)nc21
InChIInChI=1S/C14H21N3O4S2/c1-13(2)4-3-9-10(13)16-12(22-9)17-11(18)15-7-14(19)5-6-23(20,21)8-14/h19H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyWTHFIAZICCBBPE-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.04
Rot. Bonds3

About 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea

1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 128859262) has the molecular formula C14H21N3O4S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID128859262
Molecular FormulaC14H21N3O4S2
Molecular Weight359.47 g/mol
Exact Mass359.10
IUPAC Name1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea
SMILESCC1(C)CCc2sc(NC(=O)NCC3(O)CCS(=O)(=O)C3)nc21
InChIInChI=1S/C14H21N3O4S2/c1-13(2)4-3-9-10(13)16-12(22-9)17-11(18)15-7-14(19)5-6-23(20,21)8-14/h19H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyWTHFIAZICCBBPE-UHFFFAOYSA-N
XLogP1.04
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea (CID 128859262) is 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea is CC1(C)CCc2sc(NC(=O)NCC3(O)CCS(=O)(=O)C3)nc21.
What is the InChIKey of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is WTHFIAZICCBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2/c1-13(2)4-3-9-10(13)16-12(22-9)17-11(18)15-7-14(19)5-6-23(20,21)8-14/h19H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea?
1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 359.47 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazol-2-yl)-3-[(3-hydroxy-1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 128859262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).