2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

C21H15N3O5S — CID 50929356

IUPAC2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C21H15N3O5S/c1-26-16-4-2-3-12-9-14(19(25)24-21-22-7-8-30-21)20(29-18(12)16)23-13-5-6-15-17(10-13)28-11-27-15/h2-10H,11H2,1H3,(H,22,24,25)/b23-20-
InChIKeyATYIWBVIXLUGMK-ATJXCDBQSA-N
MW421.43 g/mol
LogP4.11
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide

2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (PubChem CID 50929356) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
PubChem CID50929356
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3ccc4c(c3)OCO4)oc12
InChIInChI=1S/C21H15N3O5S/c1-26-16-4-2-3-12-9-14(19(25)24-21-22-7-8-30-21)20(29-18(12)16)23-13-5-6-15-17(10-13)28-11-27-15/h2-10H,11H2,1H3,(H,22,24,25)/b23-20-
InChIKeyATYIWBVIXLUGMK-ATJXCDBQSA-N
XLogP4.11
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide (CID 50929356) is 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3nccs3)/c(=N/c3ccc4c(c3)OCO4)oc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
The InChIKey is ATYIWBVIXLUGMK-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-26-16-4-2-3-12-9-14(19(25)24-21-22-7-8-30-21)20(29-18(12)16)23-13-5-6-15-17(10-13)28-11-27-15/h2-10H,11H2,1H3,(H,22,24,25)/b23-20-.
What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide?
2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylimino)-8-methoxy-N-(1,3-thiazol-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 50929356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).