tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate

C16H20N4O4S — CID 86591520

IUPACtert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-14-18-12(10-25-14)8-9-17-11-4-6-13(7-5-11)20(22)23/h4-7,10,17H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyYZYYKNLAGGEIJO-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 86591520) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID86591520
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nametert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-14-18-12(10-25-14)8-9-17-11-4-6-13(7-5-11)20(22)23/h4-7,10,17H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyYZYYKNLAGGEIJO-UHFFFAOYSA-N
XLogP4.05
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]carbamate
CID 86596570
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]butanoic acid
CID 18671420
tert-butyl N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 176721040
methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-oxophosphanium
CID 87420278
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
N-[4-[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27166693
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[5-[(5-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 177199447
tert-butyl N-[4-(3-amino-4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 59736955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate (CID 86591520) is tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CCNc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is YZYYKNLAGGEIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2,3)24-15(21)19-14-18-12(10-25-14)8-9-17-11-4-6-13(7-5-11)20(22)23/h4-7,10,17H,8-9H2,1-3H3,(H,18,19,21).
What are the key properties of tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 364.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-nitroanilino)ethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 86591520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).