cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C14H11FN4OS — CID 138504739

IUPACcis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3ccn[nH]3)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C14H11FN4OS/c15-9-6-8(9)13(20)18-14-17-11-2-1-7(5-12(11)21-14)10-3-4-16-19-10/h1-5,8-9H,6H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyZYLLHHUJRGWQAR-BDAKNGLRSA-N
MW302.33 g/mol
LogP2.98
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504739) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504739
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3ccn[nH]3)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C14H11FN4OS/c15-9-6-8(9)13(20)18-14-17-11-2-1-7(5-12(11)21-14)10-3-4-16-19-10/h1-5,8-9H,6H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1
InChIKeyZYLLHHUJRGWQAR-BDAKNGLRSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504739) is cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3ccn[nH]3)cc2s1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ZYLLHHUJRGWQAR-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-9-6-8(9)13(20)18-14-17-11-2-1-7(5-12(11)21-14)10-3-4-16-19-10/h1-5,8-9H,6H2,(H,16,19)(H,17,18,20)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).