2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

C24H27N5O4S — CID 10184394

IUPAC2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H27N5O4S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30)
InChIKeySZLSQAZJDAEMBM-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.03
Rot. Bonds10

About 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 10184394) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID10184394
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H27N5O4S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30)
InChIKeySZLSQAZJDAEMBM-UHFFFAOYSA-N
XLogP3.03
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[[3-[(2-Methyl-1,3-Benzothiazol-6-Yl)amino]-3-Oxidanylidene-Propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic Acid
CID 56844255
LDHA Inhibitor, 27
CID 57340473
Casein kinase 1|A-IN-3
CID 670753
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 770971
5-(4-[2-(N-Methyl-N-(2-benzothiazolyl)amino)ethoxy]benzyl)-2,4-thiazolidinedione
CID 9844638
5-[[4-[2-[1,3-Benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411499
5-[[4-[2-[1,3-Benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411578
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 750458
LDHA Inhibitor, 28
CID 57340474
N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
CID 2862916
N-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-2-({[(1E)-1-(4-methoxyphenyl)ethylidene]amino}oxy)acetamide
CID 9619111
Ethyl 3-(4-chlorophenyl)-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 10385756

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (CID 10184394) is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is SZLSQAZJDAEMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 481.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 10184394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).