N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide

C19H18N2O4S2 — CID 3786251

IUPACN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C19H18N2O4S2/c1-25-16-10-6-5-9-14(16)18(22)20-19-21(13-7-3-2-4-8-13)15-11-27(23,24)12-17(15)26-19/h2-10,15,17H,11-12H2,1H3/b20-19-
InChIKeyNVTHOMIZTHPVSE-VXPUYCOJSA-N
MW402.50 g/mol
LogP2.61
Rot. Bonds3

About N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide

N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide (PubChem CID 3786251) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide
PubChem CID3786251
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC NameN-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1
InChIInChI=1S/C19H18N2O4S2/c1-25-16-10-6-5-9-14(16)18(22)20-19-21(13-7-3-2-4-8-13)15-11-27(23,24)12-17(15)26-19/h2-10,15,17H,11-12H2,1H3/b20-19-
InChIKeyNVTHOMIZTHPVSE-VXPUYCOJSA-N
XLogP2.61
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide?
The IUPAC name of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide (CID 3786251) is N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide.
What is the SMILES notation for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide?
The canonical SMILES for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide is COc1ccccc1C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1.
What is the InChIKey of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide?
The InChIKey is NVTHOMIZTHPVSE-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-25-16-10-6-5-9-14(16)18(22)20-19-21(13-7-3-2-4-8-13)15-11-27(23,24)12-17(15)26-19/h2-10,15,17H,11-12H2,1H3/b20-19-.
What are the key properties of N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide?
N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide has a molecular weight of 402.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)-2-methoxybenzamide is sourced from PubChem (CID 3786251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).