2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide

C19H17N3O3S2 — CID 9155437

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)s1
InChIInChI=1S/C19H17N3O3S2/c1-12-9-10-16(26-12)13(2)20-21-18(23)11-22-15-7-3-5-14-6-4-8-17(19(14)15)27(22,24)25/h3-10H,11H2,1-2H3,(H,21,23)/b20-13-
InChIKeyBCZRWMGLGOQDHW-MOSHPQCFSA-N
MW399.50 g/mol
LogP3.26
Rot. Bonds4

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide (PubChem CID 9155437) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide
PubChem CID9155437
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)s1
InChIInChI=1S/C19H17N3O3S2/c1-12-9-10-16(26-12)13(2)20-21-18(23)11-22-15-7-3-5-14-6-4-8-17(19(14)15)27(22,24)25/h3-10H,11H2,1-2H3,(H,21,23)/b20-13-
InChIKeyBCZRWMGLGOQDHW-MOSHPQCFSA-N
XLogP3.26
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide (CID 9155437) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)s1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide?
The InChIKey is BCZRWMGLGOQDHW-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-12-9-10-16(26-12)13(2)20-21-18(23)11-22-15-7-3-5-14-6-4-8-17(19(14)15)27(22,24)25/h3-10H,11H2,1-2H3,(H,21,23)/b20-13-.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]acetamide is sourced from PubChem (CID 9155437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).