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

C21H21FN2O2S — CID 138504635

IUPACcis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(C)(C)O)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C21H21FN2O2S/c1-11-4-6-13(21(2,3)26)9-14(11)12-5-7-17-18(8-12)27-20(23-17)24-19(25)15-10-16(15)22/h4-9,15-16,26H,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyHOBZHRIFYVYKHM-CVEARBPZSA-N
MW384.48 g/mol
LogP4.80
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504635) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504635
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C(C)(C)O)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C21H21FN2O2S/c1-11-4-6-13(21(2,3)26)9-14(11)12-5-7-17-18(8-12)27-20(23-17)24-19(25)15-10-16(15)22/h4-9,15-16,26H,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1
InChIKeyHOBZHRIFYVYKHM-CVEARBPZSA-N
XLogP4.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.80
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-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504635) is cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccc(C(C)(C)O)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is HOBZHRIFYVYKHM-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-11-4-6-13(21(2,3)26)9-14(11)12-5-7-17-18(8-12)27-20(23-17)24-19(25)15-10-16(15)22/h4-9,15-16,26H,10H2,1-3H3,(H,23,24,25)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 4.80, 4 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-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).