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

C18H15FN2OS — CID 164620165

IUPACcis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H15FN2OS/c1-10-4-2-3-5-12(10)11-6-7-15-16(8-11)23-18(20-15)21-17(22)13-9-14(13)19/h2-8,13-14H,9H2,1H3,(H,20,21,22)/t13-,14+/m1/s1
InChIKeyDGCOCLRMEDNBHU-KGLIPLIRSA-N
MW326.40 g/mol
LogP4.57
Rot. Bonds3

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

cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 164620165) has the molecular formula C18H15FN2OS and a molecular weight of 326.40 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID164620165
Molecular FormulaC18H15FN2OS
Molecular Weight326.40 g/mol
Exact Mass326.09
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H15FN2OS/c1-10-4-2-3-5-12(10)11-6-7-15-16(8-11)23-18(20-15)21-17(22)13-9-14(13)19/h2-8,13-14H,9H2,1H3,(H,20,21,22)/t13-,14+/m1/s1
InChIKeyDGCOCLRMEDNBHU-KGLIPLIRSA-N
XLogP4.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

LH-846
CID 851474
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
6-Isopropyl-benzothiazol-2-ylamine
CID 600983
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155389
Casein kinase 1|A-IN-6
CID 77106258
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
Iwp-2
CID 2155128
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 164620165) is cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is DGCOCLRMEDNBHU-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H15FN2OS/c1-10-4-2-3-5-12(10)11-6-7-15-16(8-11)23-18(20-15)21-17(22)13-9-14(13)19/h2-8,13-14H,9H2,1H3,(H,20,21,22)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164620165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).