3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide

C14H12FN3OS2 — CID 139491026

IUPAC3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnsc2c1F)c1ccsc1
InChIInChI=1S/C14H12FN3OS2/c15-12-11(2-1-8-6-17-21-13(8)12)18-14(19)10(5-16)9-3-4-20-7-9/h1-4,6-7,10H,5,16H2,(H,18,19)
InChIKeyKRTIEFXCODPNLY-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.18
Rot. Bonds4

About 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide

3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide (PubChem CID 139491026) has the molecular formula C14H12FN3OS2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide
PubChem CID139491026
Molecular FormulaC14H12FN3OS2
Molecular Weight321.40 g/mol
Exact Mass321.04
IUPAC Name3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnsc2c1F)c1ccsc1
InChIInChI=1S/C14H12FN3OS2/c15-12-11(2-1-8-6-17-21-13(8)12)18-14(19)10(5-16)9-3-4-20-7-9/h1-4,6-7,10H,5,16H2,(H,18,19)
InChIKeyKRTIEFXCODPNLY-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide?
The IUPAC name of 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide (CID 139491026) is 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide.
What is the SMILES notation for 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide?
The canonical SMILES for 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide is NCC(C(=O)Nc1ccc2cnsc2c1F)c1ccsc1.
What is the InChIKey of 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide?
The InChIKey is KRTIEFXCODPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS2/c15-12-11(2-1-8-6-17-21-13(8)12)18-14(19)10(5-16)9-3-4-20-7-9/h1-4,6-7,10H,5,16H2,(H,18,19).
What are the key properties of 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide?
3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide has a molecular weight of 321.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(7-fluoro-1,2-benzothiazol-6-yl)-2-thiophen-3-ylpropanamide is sourced from PubChem (CID 139491026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).