8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C21H22ClN5O3S — CID 118407984

IUPAC8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1
InChIInChI=1S/C21H22ClN5O3S/c1-13-24-20(28)21(25-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,25,28)
InChIKeyNALGKDPHSMQYFA-UHFFFAOYSA-N
MW459.96 g/mol
LogP2.57
Rot. Bonds2

About 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118407984) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118407984
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1
InChIInChI=1S/C21H22ClN5O3S/c1-13-24-20(28)21(25-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,25,28)
InChIKeyNALGKDPHSMQYFA-UHFFFAOYSA-N
XLogP2.57
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118407984) is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1=NC2(CCN(c3c(Cl)cncc3-c3ccc4c(c3)CS(=O)(=O)N4C)CC2)C(=O)N1.
What is the InChIKey of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NALGKDPHSMQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-13-24-20(28)21(25-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,25,28).
What are the key properties of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 459.96 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118407984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).