(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H13N5O4S — CID 6196365

IUPAC(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3/b17-11-
InChIKeyGQRRCWUDOIGZMF-BOPFTXTBSA-N
MW419.42 g/mol
LogP2.97
Rot. Bonds4

About (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6196365) has the molecular formula C20H13N5O4S and a molecular weight of 419.42 g/mol. Its IUPAC name is (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6196365
Molecular FormulaC20H13N5O4S
Molecular Weight419.42 g/mol
Exact Mass419.07
IUPAC Name(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1occc1-c1nc2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
InChIInChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3/b17-11-
InChIKeyGQRRCWUDOIGZMF-BOPFTXTBSA-N
XLogP2.97
TPSA108.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6196365) is (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1occc1-c1nc2s/c(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1.
What is the InChIKey of (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is GQRRCWUDOIGZMF-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H13N5O4S/c1-12-16(8-10-29-12)18-21-20-24(22-18)19(26)17(30-20)11-15-3-2-9-23(15)13-4-6-14(7-5-13)25(27)28/h2-11H,1H3/b17-11-.
What are the key properties of (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 419.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-methylfuran-3-yl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).