tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate

C15H16ClFN2O3S — CID 139512334

IUPACtert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(C(O)c2cccc(F)c2)s1
InChIInChI=1S/C15H16ClFN2O3S/c1-15(2,3)22-14(21)19-13-18-12(16)11(23-13)10(20)8-5-4-6-9(17)7-8/h4-7,10,20H,1-3H3,(H,18,19,21)
InChIKeyJLILAODRCWRAQO-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 139512334) has the molecular formula C15H16ClFN2O3S and a molecular weight of 358.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID139512334
Molecular FormulaC15H16ClFN2O3S
Molecular Weight358.82 g/mol
Exact Mass358.06
IUPAC Nametert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(C(O)c2cccc(F)c2)s1
InChIInChI=1S/C15H16ClFN2O3S/c1-15(2,3)22-14(21)19-13-18-12(16)11(23-13)10(20)8-5-4-6-9(17)7-8/h4-7,10,20H,1-3H3,(H,18,19,21)
InChIKeyJLILAODRCWRAQO-UHFFFAOYSA-N
XLogP4.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[(3R)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 154648435
tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 155695819
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 89009805
tert-butyl N-[4-(3-carbamoyl-2-hydroxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]carbamate
CID 87282022
tert-butyl N-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propyl]carbamate
CID 103390485
methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
CID 156773682
tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 168854115

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate (CID 139512334) is tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c(C(O)c2cccc(F)c2)s1.
What is the InChIKey of tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is JLILAODRCWRAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O3S/c1-15(2,3)22-14(21)19-13-18-12(16)11(23-13)10(20)8-5-4-6-9(17)7-8/h4-7,10,20H,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 358.82 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 139512334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).