ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

C20H18N4O5S — CID 121065550

IUPACethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H18N4O5S/c1-3-29-20(26)23-19-21-16(13-7-5-4-6-8-13)18(30-19)22-17(25)14-10-9-12(2)15(11-14)24(27)28/h4-11H,3H2,1-2H3,(H,22,25)(H,21,23,26)
InChIKeyVSJLGTZXSKVYAF-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.85
Rot. Bonds6

About ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 121065550) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID121065550
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Nameethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H18N4O5S/c1-3-29-20(26)23-19-21-16(13-7-5-4-6-8-13)18(30-19)22-17(25)14-10-9-12(2)15(11-14)24(27)28/h4-11H,3H2,1-2H3,(H,22,25)(H,21,23,26)
InChIKeyVSJLGTZXSKVYAF-UHFFFAOYSA-N
XLogP4.85
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.85
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

ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065546
ethyl N-[5-(naphthalene-2-carbonylamino)-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065559
ethyl N-[5-[(3-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065509
ethyl N-[5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065632
ethyl N-[5-[(5-bromo-2-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065544
ethyl N-(5-amino-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 58911903
N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
N-(2-benzamido-4-phenyl-1,3-thiazol-5-yl)benzamide
CID 46300054
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 4190885
ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 121065550) is ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)s1.
What is the InChIKey of ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is VSJLGTZXSKVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-3-29-20(26)23-19-21-16(13-7-5-4-6-8-13)18(30-19)22-17(25)14-10-9-12(2)15(11-14)24(27)28/h4-11H,3H2,1-2H3,(H,22,25)(H,21,23,26).
What are the key properties of ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 426.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[(4-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).