[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate

C19H19N3O3S — CID 8550219

IUPAC[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc[nH]2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C19H19N3O3S/c1-12-6-7-17(13(2)9-12)22(14(3)23)19-21-15(11-26-19)10-25-18(24)16-5-4-8-20-16/h4-9,11,20H,10H2,1-3H3
InChIKeySBMWCSHIYHBCBM-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.13
Rot. Bonds5

About [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate (PubChem CID 8550219) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
PubChem CID8550219
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2ccc[nH]2)cs1)c1ccc(C)cc1C
InChIInChI=1S/C19H19N3O3S/c1-12-6-7-17(13(2)9-12)22(14(3)23)19-21-15(11-26-19)10-25-18(24)16-5-4-8-20-16/h4-9,11,20H,10H2,1-3H3
InChIKeySBMWCSHIYHBCBM-UHFFFAOYSA-N
XLogP4.13
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate (CID 8550219) is [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate is CC(=O)N(c1nc(COC(=O)c2ccc[nH]2)cs1)c1ccc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
The InChIKey is SBMWCSHIYHBCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-6-7-17(13(2)9-12)22(14(3)23)19-21-15(11-26-19)10-25-18(24)16-5-4-8-20-16/h4-9,11,20H,10H2,1-3H3.
What are the key properties of [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate?
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8550219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).