methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate

C23H23N7O5S2 — CID 118280500

IUPACmethyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)CC(=O)OC)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C23H23N7O5S2/c1-4-24-22(32)29-23-28-18-8-14(7-16(20(18)36-23)17-6-5-13(2)9-25-17)15-10-26-21(27-11-15)30-37(33,34)12-19(31)35-3/h5-11H,4,12H2,1-3H3,(H,26,27,30)(H2,24,28,29,32)
InChIKeyAQSYKBWIWONHOY-UHFFFAOYSA-N
MW541.62 g/mol
LogP3.18
Rot. Bonds8

About methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate

methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate (PubChem CID 118280500) has the molecular formula C23H23N7O5S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
PubChem CID118280500
Molecular FormulaC23H23N7O5S2
Molecular Weight541.62 g/mol
Exact Mass541.12
IUPAC Namemethyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)CC(=O)OC)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C23H23N7O5S2/c1-4-24-22(32)29-23-28-18-8-14(7-16(20(18)36-23)17-6-5-13(2)9-25-17)15-10-26-21(27-11-15)30-37(33,34)12-19(31)35-3/h5-11H,4,12H2,1-3H3,(H,26,27,30)(H2,24,28,29,32)
InChIKeyAQSYKBWIWONHOY-UHFFFAOYSA-N
XLogP3.18
TPSA165.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate?
The IUPAC name of methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate (CID 118280500) is methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate.
What is the SMILES notation for methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate?
The canonical SMILES for methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)CC(=O)OC)nc3)cc(-c3ccc(C)cn3)c2s1.
What is the InChIKey of methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate?
The InChIKey is AQSYKBWIWONHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5S2/c1-4-24-22(32)29-23-28-18-8-14(7-16(20(18)36-23)17-6-5-13(2)9-25-17)15-10-26-21(27-11-15)30-37(33,34)12-19(31)35-3/h5-11H,4,12H2,1-3H3,(H,26,27,30)(H2,24,28,29,32).
What are the key properties of methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate?
methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate has a molecular weight of 541.62 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(ethylcarbamoylamino)-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]sulfamoyl]acetate is sourced from PubChem (CID 118280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).