phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate

C19H14F3N3O4S — CID 68503521

IUPACphenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate
SMILESCC(Oc1nsc(NC(=O)Oc2ccccc2)c1C(N)=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C19H14F3N3O4S/c1-9(13-11(20)7-8-12(21)15(13)22)28-17-14(16(23)26)18(30-25-17)24-19(27)29-10-5-3-2-4-6-10/h2-9H,1H3,(H2,23,26)(H,24,27)
InChIKeyVIBFGLGKQTVFRD-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.41
Rot. Bonds6

About phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate

phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate (PubChem CID 68503521) has the molecular formula C19H14F3N3O4S and a molecular weight of 437.40 g/mol. Its IUPAC name is phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate
PubChem CID68503521
Molecular FormulaC19H14F3N3O4S
Molecular Weight437.40 g/mol
Exact Mass437.07
IUPAC Namephenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate
SMILESCC(Oc1nsc(NC(=O)Oc2ccccc2)c1C(N)=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C19H14F3N3O4S/c1-9(13-11(20)7-8-12(21)15(13)22)28-17-14(16(23)26)18(30-25-17)24-19(27)29-10-5-3-2-4-6-10/h2-9H,1H3,(H2,23,26)(H,24,27)
InChIKeyVIBFGLGKQTVFRD-UHFFFAOYSA-N
XLogP4.41
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[4-carbamoyl-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamate
CID 11384589
ethyl 3-methyl-5-(phenoxycarbonylamino)-1,2-thiazole-4-carboxylate
CID 2820507
phenyl N-(2,6-difluoro-3-methylphenyl)carbamate
CID 82820468
phenyl N-(4-cyano-3-pentan-2-yl-1,2-thiazol-5-yl)carbamate
CID 134096848
phenyl N-[5-fluoro-2,4-di(propan-2-yl)-3-pyridinyl]carbamate
CID 146571327
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
phenyl N-(2-fluorophenyl)carbamate
CID 3790948
phenyl N-(2,6-difluorophenyl)carbamate
CID 60631299
phenyl N-[6-[1-(2,6-dichlorophenyl)ethoxy]-5-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 141233227
[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113
phenyl N-(3-methyl-1,2-thiazol-5-yl)carbamate
CID 23361835

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate (CID 68503521) is phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate is CC(Oc1nsc(NC(=O)Oc2ccccc2)c1C(N)=O)c1c(F)ccc(F)c1F.
What is the InChIKey of phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate?
The InChIKey is VIBFGLGKQTVFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4S/c1-9(13-11(20)7-8-12(21)15(13)22)28-17-14(16(23)26)18(30-25-17)24-19(27)29-10-5-3-2-4-6-10/h2-9H,1H3,(H2,23,26)(H,24,27).
What are the key properties of phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate?
phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate has a molecular weight of 437.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-carbamoyl-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 68503521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).