methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

C21H23N3O3S — CID 146544475

IUPACmethyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C(C)C)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13(2)20-23-17(12-28-20)11-24-10-14(3)9-18(24)19(25)22-16-7-5-15(6-8-16)21(26)27-4/h5-10,12-13H,11H2,1-4H3,(H,22,25)
InChIKeyVJHPZWDVFGPSSW-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.46
Rot. Bonds6

About methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate

methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (PubChem CID 146544475) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
PubChem CID146544475
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C(C)C)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13(2)20-23-17(12-28-20)11-24-10-14(3)9-18(24)19(25)22-16-7-5-15(6-8-16)21(26)27-4/h5-10,12-13H,11H2,1-4H3,(H,22,25)
InChIKeyVJHPZWDVFGPSSW-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate (CID 146544475) is methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(C(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
The InChIKey is VJHPZWDVFGPSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13(2)20-23-17(12-28-20)11-24-10-14(3)9-18(24)19(25)22-16-7-5-15(6-8-16)21(26)27-4/h5-10,12-13H,11H2,1-4H3,(H,22,25).
What are the key properties of methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate?
methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate has a molecular weight of 397.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 146544475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).