(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid

C20H18F2N2O4S — CID 155658180

IUPAC(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
SMILESO=C(S)CC(CNc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1
InChIInChI=1S/C20H18F2N2O4S/c21-16-13(20-26-6-7-27-20)9-14-18(17(16)22)28-24-19(14)23-10-12(8-15(25)29)11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10H2,(H,23,24)(H,25,29)
InChIKeyIINUHUQOFZEGON-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.19
Rot. Bonds7

About (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid

(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid (PubChem CID 155658180) has the molecular formula C20H18F2N2O4S and a molecular weight of 420.44 g/mol. Its IUPAC name is (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid.

Molecular Properties

Compound Name(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
PubChem CID155658180
Molecular FormulaC20H18F2N2O4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid
SMILESO=C(S)CC(CNc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1
InChIInChI=1S/C20H18F2N2O4S/c21-16-13(20-26-6-7-27-20)9-14-18(17(16)22)28-24-19(14)23-10-12(8-15(25)29)11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10H2,(H,23,24)(H,25,29)
InChIKeyIINUHUQOFZEGON-UHFFFAOYSA-N
XLogP4.19
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid?
The IUPAC name of (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid (CID 155658180) is (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid.
What is the SMILES notation for (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid?
The canonical SMILES for (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid is O=C(S)CC(CNc1noc2c(F)c(F)c(C3OCCO3)cc12)c1ccccc1.
What is the InChIKey of (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid?
The InChIKey is IINUHUQOFZEGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S/c21-16-13(20-26-6-7-27-20)9-14-18(17(16)22)28-24-19(14)23-10-12(8-15(25)29)11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10H2,(H,23,24)(H,25,29).
What are the key properties of (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid?
(3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid has a molecular weight of 420.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]amino]-3-phenylbutanethioic S-acid is sourced from PubChem (CID 155658180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).