[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

C18H15F2N3O3S — CID 122640298

IUPAC[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2sncc2c1
InChIInChI=1S/C18H15F2N3O3S/c1-23(14-2-3-16-11(7-14)9-21-27-16)17(24)15(22-18(25)26)6-10-4-12(19)8-13(20)5-10/h2-5,7-9,15,22H,6H2,1H3,(H,25,26)
InChIKeyBNAIOKNXWRPOLC-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.42
Rot. Bonds5

About [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid

[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (PubChem CID 122640298) has the molecular formula C18H15F2N3O3S and a molecular weight of 391.40 g/mol. Its IUPAC name is [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
PubChem CID122640298
Molecular FormulaC18H15F2N3O3S
Molecular Weight391.40 g/mol
Exact Mass391.08
IUPAC Name[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
SMILESCN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2sncc2c1
InChIInChI=1S/C18H15F2N3O3S/c1-23(14-2-3-16-11(7-14)9-21-27-16)17(24)15(22-18(25)26)6-10-4-12(19)8-13(20)5-10/h2-5,7-9,15,22H,6H2,1H3,(H,25,26)
InChIKeyBNAIOKNXWRPOLC-UHFFFAOYSA-N
XLogP3.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid (CID 122640298) is [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)O)c1ccc2sncc2c1.
What is the InChIKey of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is BNAIOKNXWRPOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3S/c1-23(14-2-3-16-11(7-14)9-21-27-16)17(24)15(22-18(25)26)6-10-4-12(19)8-13(20)5-10/h2-5,7-9,15,22H,6H2,1H3,(H,25,26).
What are the key properties of [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid?
[1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 391.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,2-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 122640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).