N-[(2Z)-2-[(2E)-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 59893281

IUPACN-[(2Z)-2-[(2E)-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(/C=C1\Sc2ccc(NC(C)=O)nc2N1C)=C\c1sc2ccc(NC(C)=O)nc2[n+]1C
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-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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 59893281) has the molecular formula C23H25N6O2S2+ and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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 CID59893281
Molecular FormulaC23H25N6O2S2+
Molecular Weight481.63 g/mol
Exact Mass481.15
IUPAC NameN-[(2Z)-2-[(2E)-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(/C=C1\Sc2ccc(NC(C)=O)nc2N1C)=C\c1sc2ccc(NC(C)=O)nc2[n+]1C
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-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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 59893281) is N-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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(/C=C1\Sc2ccc(NC(C)=O)nc2N1C)=C\c1sc2ccc(NC(C)=O)nc2[n+]1C.
What is the InChIKey of N-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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-[(2Z)-2-[(2E)-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 59893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).