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

C15H19N3O3S — CID 17436226

IUPACpropan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1cnc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)s1
InChIInChI=1S/C15H19N3O3S/c1-7(2)21-14(20)11-9(4)12(17-10(11)5)13(19)18-15-16-6-8(3)22-15/h6-7,17H,1-5H3,(H,16,18,19)
InChIKeyIWPLXKRRWOHCHI-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.21
Rot. Bonds4

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

propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 17436226) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID17436226
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1cnc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)s1
InChIInChI=1S/C15H19N3O3S/c1-7(2)21-14(20)11-9(4)12(17-10(11)5)13(19)18-15-16-6-8(3)22-15/h6-7,17H,1-5H3,(H,16,18,19)
InChIKeyIWPLXKRRWOHCHI-UHFFFAOYSA-N
XLogP3.21
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.21
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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 17436226) is propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate is Cc1cnc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)s1.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IWPLXKRRWOHCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-7(2)21-14(20)11-9(4)12(17-10(11)5)13(19)18-15-16-6-8(3)22-15/h6-7,17H,1-5H3,(H,16,18,19).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 3.21, 4 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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17436226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).