N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide

C23H25N6O2S2+ — CID 58996182

IUPACN-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide
SMILESCCC(=Cc1sc2ccc(NC(C)=O)nc2[n+]1C)C=C1Sc2ccc(NC(C)=O)nc2N1C
InChIInChI=1S/C23H24N6O2S2/c1-6-15(11-20-28(4)22-16(32-20)7-9-18(26-22)24-13(2)30)12-21-29(5)23-17(33-21)8-10-19(27-23)25-14(3)31/h7-12H,6H2,1-5H3,(H-,24,25,26,27,30,31)/p+1
InChIKeyKCKDKXYJLIENPN-UHFFFAOYSA-O
MW481.63 g/mol
LogP4.31
Rot. Bonds5

About N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide

N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide (PubChem CID 58996182) has the molecular formula C23H25N6O2S2+ and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide
PubChem CID58996182
Molecular FormulaC23H25N6O2S2+
Molecular Weight481.63 g/mol
Exact Mass481.15
IUPAC NameN-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide
SMILESCCC(=Cc1sc2ccc(NC(C)=O)nc2[n+]1C)C=C1Sc2ccc(NC(C)=O)nc2N1C
InChIInChI=1S/C23H24N6O2S2/c1-6-15(11-20-28(4)22-16(32-20)7-9-18(26-22)24-13(2)30)12-21-29(5)23-17(33-21)8-10-19(27-23)25-14(3)31/h7-12H,6H2,1-5H3,(H-,24,25,26,27,30,31)/p+1
InChIKeyKCKDKXYJLIENPN-UHFFFAOYSA-O
XLogP4.31
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide?
The IUPAC name of N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide (CID 58996182) is N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide?
The canonical SMILES for N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide is CCC(=Cc1sc2ccc(NC(C)=O)nc2[n+]1C)C=C1Sc2ccc(NC(C)=O)nc2N1C.
What is the InChIKey of N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide?
The InChIKey is KCKDKXYJLIENPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N6O2S2/c1-6-15(11-20-28(4)22-16(32-20)7-9-18(26-22)24-13(2)30)12-21-29(5)23-17(33-21)8-10-19(27-23)25-14(3)31/h7-12H,6H2,1-5H3,(H-,24,25,26,27,30,31)/p+1.
What are the key properties of N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide?
N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide has a molecular weight of 481.63 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-acetamido-3-methyl-[1,3]thiazolo[4,5-b]pyridin-3-ium-2-yl)methylidene]butylidene]-3-methyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]acetamide is sourced from PubChem (CID 58996182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).