(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate

C19H19N3O3S — CID 42923613

IUPAC(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate
SMILESCc1nc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3)n(C)c2)cs1
InChIInChI=1S/C19H19N3O3S/c1-12(18(23)21-15-7-5-4-6-8-15)25-19(24)17-9-14(10-22(17)3)16-11-26-13(2)20-16/h4-12H,1-3H3,(H,21,23)
InChIKeyMKHRXQJIPIKITI-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.64
Rot. Bonds5

About (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate

(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate (PubChem CID 42923613) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate
PubChem CID42923613
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate
SMILESCc1nc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3)n(C)c2)cs1
InChIInChI=1S/C19H19N3O3S/c1-12(18(23)21-15-7-5-4-6-8-15)25-19(24)17-9-14(10-22(17)3)16-11-26-13(2)20-16/h4-12H,1-3H3,(H,21,23)
InChIKeyMKHRXQJIPIKITI-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998
1-methyl-N-(3-methylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27007771
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 71251029
2-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 43699209
N-(1-hydroxy-3-methylbutan-2-yl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 79249351
N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27009458
2-(4-chloro-2-methylphenoxy)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 18230517
(2S,3S)-2-amino-3-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 61274193
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
2-(methylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 55096711

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate (CID 42923613) is (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate is Cc1nc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3)n(C)c2)cs1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate?
The InChIKey is MKHRXQJIPIKITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(18(23)21-15-7-5-4-6-8-15)25-19(24)17-9-14(10-22(17)3)16-11-26-13(2)20-16/h4-12H,1-3H3,(H,21,23).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate?
(1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 42923613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).