2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid

C16H20N4O3S — CID 4903620

IUPAC2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc2c(c1)N1CCN=C1S2)C(=O)O
InChIInChI=1S/C16H20N4O3S/c1-3-9(2)13(14(21)22)19-15(23)18-10-4-5-12-11(8-10)20-7-6-17-16(20)24-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyYQAQLSNATTWVNT-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.59
Rot. Bonds5

About 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid

2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 4903620) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid
PubChem CID4903620
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc2c(c1)N1CCN=C1S2)C(=O)O
InChIInChI=1S/C16H20N4O3S/c1-3-9(2)13(14(21)22)19-15(23)18-10-4-5-12-11(8-10)20-7-6-17-16(20)24-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyYQAQLSNATTWVNT-UHFFFAOYSA-N
XLogP2.59
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminophenyl)sulfanyl-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 4158103
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 17385955
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5074698
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
CID 4870797

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid (CID 4903620) is 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)Nc1ccc2c(c1)N1CCN=C1S2)C(=O)O.
What is the InChIKey of 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is YQAQLSNATTWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-9(2)13(14(21)22)19-15(23)18-10-4-5-12-11(8-10)20-7-6-17-16(20)24-12/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid?
2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 348.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 4903620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).