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

C16H10F4N4OS — CID 138504791

IUPACcis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10+/m1/s1
InChIKeySYKVUFPIGNWZSY-SCZZXKLOSA-N
MW382.34 g/mol
LogP4.07
Rot. Bonds3

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

cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504791) has the molecular formula C16H10F4N4OS and a molecular weight of 382.34 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504791
Molecular FormulaC16H10F4N4OS
Molecular Weight382.34 g/mol
Exact Mass382.05
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10+/m1/s1
InChIKeySYKVUFPIGNWZSY-SCZZXKLOSA-N
XLogP4.07
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504791) is cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1C[C@@H]1F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is SYKVUFPIGNWZSY-SCZZXKLOSA-N. The full InChI is InChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 382.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).