propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

C21H23N3O3S — CID 55663393

IUPACpropan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCc2nc(-c3ccccc3)cs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O3S/c1-12(2)27-21(26)18-13(3)19(23-14(18)4)20(25)22-10-17-24-16(11-28-17)15-8-6-5-7-9-15/h5-9,11-12,23H,10H2,1-4H3,(H,22,25)
InChIKeyHDTZNDATODSZAI-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.25
Rot. Bonds6

About propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55663393) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55663393
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NCc2nc(-c3ccccc3)cs2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C21H23N3O3S/c1-12(2)27-21(26)18-13(3)19(23-14(18)4)20(25)22-10-17-24-16(11-28-17)15-8-6-5-7-9-15/h5-9,11-12,23H,10H2,1-4H3,(H,22,25)
InChIKeyHDTZNDATODSZAI-UHFFFAOYSA-N
XLogP4.25
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2,4-dimethyl-5-(3-phenylsulfanylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 27828660
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30597236
4-acetyl-3,5-dimethyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 2523404
2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203910
propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9399113
2,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 55663365
2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508665
6-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyridazine-3-carboxamide
CID 51087114
4-methyl-2-oxo-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-1H-quinoline-3-carboxamide
CID 167965401
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
5-hydroxy-6-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135971642

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate (CID 55663393) is propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NCc2nc(-c3ccccc3)cs2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HDTZNDATODSZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12(2)27-21(26)18-13(3)19(23-14(18)4)20(25)22-10-17-24-16(11-28-17)15-8-6-5-7-9-15/h5-9,11-12,23H,10H2,1-4H3,(H,22,25).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).