ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate

C17H22N4O3S — CID 135582456

IUPACethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)Cc2csc(C)n2)c1C
InChIInChI=1S/C17H22N4O3S/c1-6-24-17(23)15-9(2)16(18-10(15)3)11(4)20-21-14(22)7-13-8-25-12(5)19-13/h8,18H,6-7H2,1-5H3,(H,21,22)/b20-11+
InChIKeyAOPHKQWNZZRYOU-RGVLZGJSSA-N
MW362.46 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate (PubChem CID 135582456) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
PubChem CID135582456
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)Cc2csc(C)n2)c1C
InChIInChI=1S/C17H22N4O3S/c1-6-24-17(23)15-9(2)16(18-10(15)3)11(4)20-21-14(22)7-13-8-25-12(5)19-13/h8,18H,6-7H2,1-5H3,(H,21,22)/b20-11+
InChIKeyAOPHKQWNZZRYOU-RGVLZGJSSA-N
XLogP2.66
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4018140
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4536678
N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135582457
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135716717
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 6092245
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135811310
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135582607
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 135821378
ethyl 5-[(E)-N-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135817834

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate (CID 135582456) is ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)Cc2csc(C)n2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AOPHKQWNZZRYOU-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-6-24-17(23)15-9(2)16(18-10(15)3)11(4)20-21-14(22)7-13-8-25-12(5)19-13/h8,18H,6-7H2,1-5H3,(H,21,22)/b20-11+.
What are the key properties of ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 362.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135582456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).