N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C22H20N4O4S2 — CID 51354599

IUPACN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
InChIInChI=1S/C22H20N4O4S2/c1-13-20(26-32(28,29)18-7-5-17(30-3)6-8-18)10-16(12-23-13)15-4-9-19-21(11-15)31-22(25-19)24-14(2)27/h4-12,26H,1-3H3,(H,24,25,27)
InChIKeyMKGZBKFXWSPUTF-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.43
Rot. Bonds6

About N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51354599) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51354599
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC NameN-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
InChIInChI=1S/C22H20N4O4S2/c1-13-20(26-32(28,29)18-7-5-17(30-3)6-8-18)10-16(12-23-13)15-4-9-19-21(11-15)31-22(25-19)24-14(2)27/h4-12,26H,1-3H3,(H,24,25,27)
InChIKeyMKGZBKFXWSPUTF-UHFFFAOYSA-N
XLogP4.43
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 51354599) is N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1.
What is the InChIKey of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is MKGZBKFXWSPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-13-20(26-32(28,29)18-7-5-17(30-3)6-8-18)10-16(12-23-13)15-4-9-19-21(11-15)31-22(25-19)24-14(2)27/h4-12,26H,1-3H3,(H,24,25,27).
What are the key properties of N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[(4-methoxyphenyl)sulfonylamino]-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51354599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).