trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C23H19N3O3S — CID 72544618

IUPACtrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cc[nH]c(=O)c4)cc3s2)cc1
InChIInChI=1S/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/m1/s1
InChIKeyOWOIXIRTYGMKDQ-MSOLQXFVSA-N
MW417.49 g/mol
LogP4.40
Rot. Bonds5

About trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 72544618) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID72544618
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Nametrans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cc[nH]c(=O)c4)cc3s2)cc1
InChIInChI=1S/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/m1/s1
InChIKeyOWOIXIRTYGMKDQ-MSOLQXFVSA-N
XLogP4.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 72544618) is trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cc[nH]c(=O)c4)cc3s2)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is OWOIXIRTYGMKDQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(2-oxo-1H-pyridin-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 72544618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).