N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H15N3O3S — CID 97414284

IUPACN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc2nsnc2c1
InChIInChI=1S/C18H15N3O3S/c22-15(17-10-11-3-1-2-4-16(11)24-17)7-8-19-18(23)12-5-6-13-14(9-12)21-25-20-13/h1-6,9-10,15,22H,7-8H2,(H,19,23)/t15-/m0/s1
InChIKeyYBAVXVLOWLBGPQ-HNNXBMFYSA-N
MW353.40 g/mol
LogP3.29
Rot. Bonds5

About N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 97414284) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID97414284
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc2nsnc2c1
InChIInChI=1S/C18H15N3O3S/c22-15(17-10-11-3-1-2-4-16(11)24-17)7-8-19-18(23)12-5-6-13-14(9-12)21-25-20-13/h1-6,9-10,15,22H,7-8H2,(H,19,23)/t15-/m0/s1
InChIKeyYBAVXVLOWLBGPQ-HNNXBMFYSA-N
XLogP3.29
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 97414284) is N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC[C@H](O)c1cc2ccccc2o1)c1ccc2nsnc2c1.
What is the InChIKey of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is YBAVXVLOWLBGPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-15(17-10-11-3-1-2-4-16(11)24-17)7-8-19-18(23)12-5-6-13-14(9-12)21-25-20-13/h1-6,9-10,15,22H,7-8H2,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(1-benzofuran-2-yl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 97414284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).