cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C15H13FN4OS — CID 138504601

IUPACcis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cn[nH]c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C15H13FN4OS/c1-7-6-17-20-13(7)8-2-3-11-12(4-8)22-15(18-11)19-14(21)9-5-10(9)16/h2-4,6,9-10H,5H2,1H3,(H,17,20)(H,18,19,21)/t9-,10+/m1/s1
InChIKeyFQCXVTLDPXWJKN-ZJUUUORDSA-N
MW316.36 g/mol
LogP3.29
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504601) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504601
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cn[nH]c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C15H13FN4OS/c1-7-6-17-20-13(7)8-2-3-11-12(4-8)22-15(18-11)19-14(21)9-5-10(9)16/h2-4,6,9-10H,5H2,1H3,(H,17,20)(H,18,19,21)/t9-,10+/m1/s1
InChIKeyFQCXVTLDPXWJKN-ZJUUUORDSA-N
XLogP3.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.29
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-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504601) is cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-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-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1cn[nH]c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FQCXVTLDPXWJKN-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H13FN4OS/c1-7-6-17-20-13(7)8-2-3-11-12(4-8)22-15(18-11)19-14(21)9-5-10(9)16/h2-4,6,9-10H,5H2,1H3,(H,17,20)(H,18,19,21)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.29, 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-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).