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

C19H16N4O5S — CID 121065546

IUPACethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C19H16N4O5S/c1-2-28-19(25)22-18-20-15(12-8-4-3-5-9-12)17(29-18)21-16(24)13-10-6-7-11-14(13)23(26)27/h3-11H,2H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyCXOAEHOAGNJHDZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.54
Rot. Bonds6

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

ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 121065546) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID121065546
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Nameethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C19H16N4O5S/c1-2-28-19(25)22-18-20-15(12-8-4-3-5-9-12)17(29-18)21-16(24)13-10-6-7-11-14(13)23(26)27/h3-11H,2H2,1H3,(H,21,24)(H,20,22,25)
InChIKeyCXOAEHOAGNJHDZ-UHFFFAOYSA-N
XLogP4.54
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.54
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-methyl-3-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065550
ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
ethyl N-[5-[(5-bromo-2-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065544
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
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
ethyl N-(5-amino-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 58911903
ethyl 2-[(2,4-dinitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4261500
N-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 2257051
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
methyl N-[5-[(2-bromobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065385

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 121065546) is ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is CXOAEHOAGNJHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-2-28-19(25)22-18-20-15(12-8-4-3-5-9-12)17(29-18)21-16(24)13-10-6-7-11-14(13)23(26)27/h3-11H,2H2,1H3,(H,21,24)(H,20,22,25).
What are the key properties of ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 412.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[(2-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).