benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C25H22N4O5S — CID 3114226

IUPACbenzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc2nc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)NC(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C25H22N4O5S/c1-16-7-12-20-22(13-16)35-24(26-20)28-23(30)21(14-17-8-10-19(11-9-17)29(32)33)27-25(31)34-15-18-5-3-2-4-6-18/h2-13,21H,14-15H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyMLKDHRLAIOOMKW-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.99
Rot. Bonds8

About benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 3114226) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID3114226
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Namebenzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc2nc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)NC(=O)OCc3ccccc3)sc2c1
InChIInChI=1S/C25H22N4O5S/c1-16-7-12-20-22(13-16)35-24(26-20)28-23(30)21(14-17-8-10-19(11-9-17)29(32)33)27-25(31)34-15-18-5-3-2-4-6-18/h2-13,21H,14-15H2,1H3,(H,27,31)(H,26,28,30)
InChIKeyMLKDHRLAIOOMKW-UHFFFAOYSA-N
XLogP4.99
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.99
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

benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
benzyl N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 143593118
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
1-amino-N-[1-oxo-3-phenyl-1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propan-2-yl]cyclopropane-1-carboxamide
CID 122624931
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 3114226) is benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc2nc(NC(=O)C(Cc3ccc([N+](=O)[O-])cc3)NC(=O)OCc3ccccc3)sc2c1.
What is the InChIKey of benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is MLKDHRLAIOOMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-16-7-12-20-22(13-16)35-24(26-20)28-23(30)21(14-17-8-10-19(11-9-17)29(32)33)27-25(31)34-15-18-5-3-2-4-6-18/h2-13,21H,14-15H2,1H3,(H,27,31)(H,26,28,30).
What are the key properties of benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 490.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 3114226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).