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

C20H21N3O3S — CID 27702227

IUPACpropan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3nccs3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H21N3O3S/c1-11(2)26-20(25)16-12(3)17(22-13(16)4)18(24)23-15-7-5-14(6-8-15)19-21-9-10-27-19/h5-11,22H,1-4H3,(H,23,24)
InChIKeyQCIJUCGLPPWZJD-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.57
Rot. Bonds5

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

propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 27702227) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID27702227
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3nccs3)cc2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C20H21N3O3S/c1-11(2)26-20(25)16-12(3)17(22-13(16)4)18(24)23-15-7-5-14(6-8-15)19-21-9-10-27-19/h5-11,22H,1-4H3,(H,23,24)
InChIKeyQCIJUCGLPPWZJD-UHFFFAOYSA-N
XLogP4.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 27702227) is propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2ccc(-c3nccs3)cc2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QCIJUCGLPPWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11(2)26-20(25)16-12(3)17(22-13(16)4)18(24)23-15-7-5-14(6-8-15)19-21-9-10-27-19/h5-11,22H,1-4H3,(H,23,24).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.57, 5 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-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27702227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).