1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea

C16H17Cl2N4O3S+ — CID 87171934

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESC[N+]1(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)OCC=C1O
InChIInChI=1S/C16H16Cl2N4O3S/c1-22(14(23)4-5-25-22)8-11-9-26-16(20-11)21-15(24)19-7-10-2-3-12(17)13(18)6-10/h2-4,6,9H,5,7-8H2,1H3,(H2-,19,20,21,23,24)/p+1
InChIKeyMGUCMZVKNYGBBR-UHFFFAOYSA-O
MW416.31 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87171934) has the molecular formula C16H17Cl2N4O3S+ and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID87171934
Molecular FormulaC16H17Cl2N4O3S+
Molecular Weight416.31 g/mol
Exact Mass415.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
SMILESC[N+]1(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)OCC=C1O
InChIInChI=1S/C16H16Cl2N4O3S/c1-22(14(23)4-5-25-22)8-11-9-26-16(20-11)21-15(24)19-7-10-2-3-12(17)13(18)6-10/h2-4,6,9H,5,7-8H2,1H3,(H2-,19,20,21,23,24)/p+1
InChIKeyMGUCMZVKNYGBBR-UHFFFAOYSA-O
XLogP4.06
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
CID 87736854
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
CID 87726708
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756
2-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-2-(methylamino)propanamide
CID 91359209
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 25205329
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
CID 87718501
[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
CID 87095383

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea (CID 87171934) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea is C[N+]1(Cc2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)OCC=C1O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is MGUCMZVKNYGBBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16Cl2N4O3S/c1-22(14(23)4-5-25-22)8-11-9-26-16(20-11)21-15(24)19-7-10-2-3-12(17)13(18)6-10/h2-4,6,9H,5,7-8H2,1H3,(H2-,19,20,21,23,24)/p+1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 416.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87171934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).