[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

C18H14N4O7S — CID 23769984

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1NC(=O)c1ccco1
InChIInChI=1S/C18H14N4O7S/c1-10-4-5-11(7-12(10)20-16(24)13-3-2-6-28-13)17(25)29-9-14(23)21-18-19-8-15(30-18)22(26)27/h2-8H,9H2,1H3,(H,20,24)(H,19,21,23)
InChIKeySFCRFVWQZYTUGA-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.00
Rot. Bonds7

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 23769984) has the molecular formula C18H14N4O7S and a molecular weight of 430.40 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID23769984
Molecular FormulaC18H14N4O7S
Molecular Weight430.40 g/mol
Exact Mass430.06
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1NC(=O)c1ccco1
InChIInChI=1S/C18H14N4O7S/c1-10-4-5-11(7-12(10)20-16(24)13-3-2-6-28-13)17(25)29-9-14(23)21-18-19-8-15(30-18)22(26)27/h2-8H,9H2,1H3,(H,20,24)(H,19,21,23)
InChIKeySFCRFVWQZYTUGA-UHFFFAOYSA-N
XLogP3.00
TPSA153.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4858769
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9318976
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2357454
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 55318274
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 23769984) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ncc([N+](=O)[O-])s2)cc1NC(=O)c1ccco1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is SFCRFVWQZYTUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7S/c1-10-4-5-11(7-12(10)20-16(24)13-3-2-6-28-13)17(25)29-9-14(23)21-18-19-8-15(30-18)22(26)27/h2-8H,9H2,1H3,(H,20,24)(H,19,21,23).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 430.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 23769984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).