tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate

C16H18Cl2N2O2S — CID 123215656

IUPACtert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(Cc2ccc(Cl)cc2Cl)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H18Cl2N2O2S/c1-9-14(20-15(21)22-16(2,3)4)23-13(19-9)7-10-5-6-11(17)8-12(10)18/h5-6,8H,7H2,1-4H3,(H,20,21)
InChIKeyCEHPXYCALIOTIM-UHFFFAOYSA-N
MW373.31 g/mol
LogP5.70
Rot. Bonds3

About tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate

tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 123215656) has the molecular formula C16H18Cl2N2O2S and a molecular weight of 373.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID123215656
Molecular FormulaC16H18Cl2N2O2S
Molecular Weight373.31 g/mol
Exact Mass372.05
IUPAC Nametert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(Cc2ccc(Cl)cc2Cl)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H18Cl2N2O2S/c1-9-14(20-15(21)22-16(2,3)4)23-13(19-9)7-10-5-6-11(17)8-12(10)18/h5-6,8H,7H2,1-4H3,(H,20,21)
InChIKeyCEHPXYCALIOTIM-UHFFFAOYSA-N
XLogP5.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.31
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
N-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 711646
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
N-[1-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 63447093
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 89009805
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243334
N-[2-(2,4-dichlorophenyl)ethyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 110388742
2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate (CID 123215656) is tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1nc(Cc2ccc(Cl)cc2Cl)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is CEHPXYCALIOTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2S/c1-9-14(20-15(21)22-16(2,3)4)23-13(19-9)7-10-5-6-11(17)8-12(10)18/h5-6,8H,7H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate?
tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 373.31 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 123215656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).