propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C17H24N2O3S — CID 139819488

IUPACpropan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCc1cn2c(c1C(=O)OC(C)C)SCC2=CC(=O)NCC(C)C
InChIInChI=1S/C17H24N2O3S/c1-10(2)7-18-14(20)6-13-9-23-16-15(12(5)8-19(13)16)17(21)22-11(3)4/h6,8,10-11H,7,9H2,1-5H3,(H,18,20)
InChIKeyGXMVYZJEFKGPLN-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.08
Rot. Bonds5

About propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 139819488) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID139819488
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namepropan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCc1cn2c(c1C(=O)OC(C)C)SCC2=CC(=O)NCC(C)C
InChIInChI=1S/C17H24N2O3S/c1-10(2)7-18-14(20)6-13-9-23-16-15(12(5)8-19(13)16)17(21)22-11(3)4/h6,8,10-11H,7,9H2,1-5H3,(H,18,20)
InChIKeyGXMVYZJEFKGPLN-UHFFFAOYSA-N
XLogP3.08
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (3Z)-3-[2-(ethylamino)-2-oxoethylidene]-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 22842912
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819394
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819423
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819427
propan-2-yl 3-[2-(2-hydroxyethylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819442
2-(6-methyl-7-propan-2-yloxycarbonylpyrrolo[2,1-b][1,3]thiazol-3-yl)acetic acid
CID 139819538
propan-2-yl 5-ethyl-3-[2-(methylamino)-2-oxoethylidene]-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819482
dipropan-2-yl 2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1,9-dicarboxylate
CID 70533969
propan-2-yl 3-[2-(dimethylamino)-2-oxoethylidene]-6-methyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 57271419
2-(6-methyl-7-propan-2-yloxycarbonyl-5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-ylidene)acetic acid
CID 67755548
propan-2-yl 3,5-dimethylpyridine-4-carboxylate
CID 177327214
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 139819488) is propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate is Cc1cn2c(c1C(=O)OC(C)C)SCC2=CC(=O)NCC(C)C.
What is the InChIKey of propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is GXMVYZJEFKGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-10(2)7-18-14(20)6-13-9-23-16-15(12(5)8-19(13)16)17(21)22-11(3)4/h6,8,10-11H,7,9H2,1-5H3,(H,18,20).
What are the key properties of propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-3-[2-(2-methylpropylamino)-2-oxoethylidene]pyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 139819488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).