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

C19H18N2O4S2 — CID 3155829

IUPACN-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
SMILESCOc1cccc(N2/C(=N/C(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H18N2O4S2/c1-25-15-9-5-8-14(10-15)21-16-11-27(23,24)12-17(16)26-19(21)20-18(22)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/b20-19-
InChIKeyUAVUGLZLAAJSEN-VXPUYCOJSA-N
MW402.50 g/mol
LogP2.61
Rot. Bonds3

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

N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (PubChem CID 3155829) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
PubChem CID3155829
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC NameN-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
SMILESCOc1cccc(N2/C(=N/C(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C19H18N2O4S2/c1-25-15-9-5-8-14(10-15)21-16-11-27(23,24)12-17(16)26-19(21)20-18(22)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/b20-19-
InChIKeyUAVUGLZLAAJSEN-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-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The IUPAC name of N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide (CID 3155829) is N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The canonical SMILES for N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is COc1cccc(N2/C(=N/C(=O)c3ccccc3)SC3CS(=O)(=O)CC32)c1.
What is the InChIKey of N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
The InChIKey is UAVUGLZLAAJSEN-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-25-15-9-5-8-14(10-15)21-16-11-27(23,24)12-17(16)26-19(21)20-18(22)13-6-3-2-4-7-13/h2-10,16-17H,11-12H2,1H3/b20-19-.
What are the key properties of N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide?
N-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide 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-[3-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide is sourced from PubChem (CID 3155829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).