methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate

C18H19N5O5S2 — CID 17103774

IUPACmethyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C18H19N5O5S2/c1-10-14(16(25)28-2)30-18(19-10)21-17(29)20-15(24)11-5-6-12(13(9-11)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,20,21,24,29)
InChIKeyOMEAERGNKCOHIJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (PubChem CID 17103774) has the molecular formula C18H19N5O5S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
PubChem CID17103774
Molecular FormulaC18H19N5O5S2
Molecular Weight449.51 g/mol
Exact Mass449.08
IUPAC Namemethyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)nc1C
InChIInChI=1S/C18H19N5O5S2/c1-10-14(16(25)28-2)30-18(19-10)21-17(29)20-15(24)11-5-6-12(13(9-11)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,20,21,24,29)
InChIKeyOMEAERGNKCOHIJ-UHFFFAOYSA-N
XLogP2.87
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.87
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17104491
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22779082
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17115047
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (CID 17103774) is methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is OMEAERGNKCOHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S2/c1-10-14(16(25)28-2)30-18(19-10)21-17(29)20-15(24)11-5-6-12(13(9-11)23(26)27)22-7-3-4-8-22/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,20,21,24,29).
What are the key properties of methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17103774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).