(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

C26H25FN3O4S- — CID 175683301

IUPAC(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C26H26FN3O4S/c1-15(2)24-20(12-11-18(31)13-19(32)14-23(33)34)25(16-7-9-17(27)10-8-16)30(29-24)26-28-21-5-3-4-6-22(21)35-26/h3-12,15,18-19,31-32H,13-14H2,1-2H3,(H,33,34)/p-1/b12-11+/t18-,19-/m1/s1
InChIKeyHGELKYSOZYITCG-MCBHFWOFSA-M
MW494.57 g/mol
LogP3.68
Rot. Bonds9

About (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 175683301) has the molecular formula C26H25FN3O4S- and a molecular weight of 494.57 g/mol. Its IUPAC name is (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID175683301
Molecular FormulaC26H25FN3O4S-
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C26H26FN3O4S/c1-15(2)24-20(12-11-18(31)13-19(32)14-23(33)34)25(16-7-9-17(27)10-8-16)30(29-24)26-28-21-5-3-4-6-22(21)35-26/h3-12,15,18-19,31-32H,13-14H2,1-2H3,(H,33,34)/p-1/b12-11+/t18-,19-/m1/s1
InChIKeyHGELKYSOZYITCG-MCBHFWOFSA-M
XLogP3.68
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683298
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(E,3R,5S)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate
CID 175683296
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 45038876
sodium (E)-7-[4-(4-fluorophenyl)-3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23684885
(E)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19900535
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
sodium (E,3R,5S)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 73345273
(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2-propan-2-ylthiophen-3-yl]-3,5-dihydroxyhept-6-enoate
CID 91934595
sodium (E)-7-[4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 23697822
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 87524084

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate (CID 175683301) is (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is HGELKYSOZYITCG-MCBHFWOFSA-M. The full InChI is InChI=1S/C26H26FN3O4S/c1-15(2)24-20(12-11-18(31)13-19(32)14-23(33)34)25(16-7-9-17(27)10-8-16)30(29-24)26-28-21-5-3-4-6-22(21)35-26/h3-12,15,18-19,31-32H,13-14H2,1-2H3,(H,33,34)/p-1/b12-11+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate?
(E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 494.57 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 175683301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).