4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid

C14H19N3O3S — CID 3075013

IUPAC4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)cc1.NC1=NCCS1
InChIInChI=1S/C11H13NO3.C3H6N2S/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15;4-3-5-1-2-6-3/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15);1-2H2,(H2,4,5)
InChIKeyNHUWCFVZQQIZQO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.85
Rot. Bonds4

About 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid

4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid (PubChem CID 3075013) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid
PubChem CID3075013
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)cc1.NC1=NCCS1
InChIInChI=1S/C11H13NO3.C3H6N2S/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15;4-3-5-1-2-6-3/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15);1-2H2,(H2,4,5)
InChIKeyNHUWCFVZQQIZQO-UHFFFAOYSA-N
XLogP1.85
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid (CID 3075013) is 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CCC(=O)O)cc1.NC1=NCCS1.
What is the InChIKey of 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid?
The InChIKey is NHUWCFVZQQIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C3H6N2S/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15;4-3-5-1-2-6-3/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15);1-2H2,(H2,4,5).
What are the key properties of 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid?
4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-thiazol-2-amine;4-(4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3075013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).