4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate

C17H15N4O3S2- — CID 2230892

IUPAC4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate
SMILESCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)/p-1
InChIKeyJOAXMWDTALNZFE-UHFFFAOYSA-M
MW387.47 g/mol
LogP3.03
Rot. Bonds6

About 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate

4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 2230892) has the molecular formula C17H15N4O3S2- and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate
PubChem CID2230892
Molecular FormulaC17H15N4O3S2-
Molecular Weight387.47 g/mol
Exact Mass387.06
IUPAC Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate
SMILESCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)/p-1
InChIKeyJOAXMWDTALNZFE-UHFFFAOYSA-M
XLogP3.03
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate with MolForge

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Related Compounds

4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid;hydrobromide
CID 5344979
N-[5-[2-(4-acetamidoanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877340
N-[5-[2-[4-(diethylamino)anilino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877527
N-[5-[2-(benzylamino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 1144645
N-[5-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2226077
3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
CID 87682710
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
CID 3513785
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
N-[5-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 1255045
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 2958770
4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenol
CID 2866860
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]propanamide;hydrochloride
CID 42914899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate (CID 2230892) is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate is CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)[O-])cc3)n2)s1.
What is the InChIKey of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is JOAXMWDTALNZFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)/p-1.
What are the key properties of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate?
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 387.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 2230892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).