ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C15H14N4O5S2 — CID 2245813

IUPACethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H14N4O5S2/c1-2-24-12(20)7-10-8-26-15(16-10)18-14(25)17-13(21)9-3-5-11(6-4-9)19(22)23/h3-6,8H,2,7H2,1H3,(H2,16,17,18,21,25)
InChIKeyQCVHAZQEEKKOGP-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2245813) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2245813
Molecular FormulaC15H14N4O5S2
Molecular Weight394.43 g/mol
Exact Mass394.04
IUPAC Nameethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C15H14N4O5S2/c1-2-24-12(20)7-10-8-26-15(16-10)18-14(25)17-13(21)9-3-5-11(6-4-9)19(22)23/h3-6,8H,2,7H2,1H3,(H2,16,17,18,21,25)
InChIKeyQCVHAZQEEKKOGP-UHFFFAOYSA-N
XLogP2.28
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 2245813) is ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QCVHAZQEEKKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c1-2-24-12(20)7-10-8-26-15(16-10)18-14(25)17-13(21)9-3-5-11(6-4-9)19(22)23/h3-6,8H,2,7H2,1H3,(H2,16,17,18,21,25).
What are the key properties of ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 394.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-nitrobenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2245813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).