2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate

C18H19ClN4O3S — CID 175039155

IUPAC2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1ccnc1NC(=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H19ClN4O3S/c1-11(2)10-26-15(24)5-7-23-8-6-20-18(23)22-16(25)17-21-13-4-3-12(19)9-14(13)27-17/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,22,25)
InChIKeyOYXQLDHTSWCCSY-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.99
Rot. Bonds7

About 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate

2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate (PubChem CID 175039155) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate
PubChem CID175039155
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1ccnc1NC(=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H19ClN4O3S/c1-11(2)10-26-15(24)5-7-23-8-6-20-18(23)22-16(25)17-21-13-4-3-12(19)9-14(13)27-17/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,22,25)
InChIKeyOYXQLDHTSWCCSY-UHFFFAOYSA-N
XLogP3.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate (CID 175039155) is 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate is CC(C)COC(=O)CCn1ccnc1NC(=O)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate?
The InChIKey is OYXQLDHTSWCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-11(2)10-26-15(24)5-7-23-8-6-20-18(23)22-16(25)17-21-13-4-3-12(19)9-14(13)27-17/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,22,25).
What are the key properties of 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate?
2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate has a molecular weight of 406.90 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-[(6-chloro-1,3-benzothiazole-2-carbonyl)amino]imidazol-1-yl]propanoate is sourced from PubChem (CID 175039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).