N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide

C18H23ClN2O5S2 — CID 43838209

IUPACN-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C18H23ClN2O5S2/c1-4-5-6-17(22)20-18-21(13-9-28(23,24)10-16(13)27-18)12-7-11(19)14(25-2)8-15(12)26-3/h7-8,13,16H,4-6,9-10H2,1-3H3/b20-18-
InChIKeyRKKBSVSMJOQFIR-ZZEZOPTASA-N
MW446.98 g/mol
LogP3.15
Rot. Bonds6

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

N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (PubChem CID 43838209) has the molecular formula C18H23ClN2O5S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
PubChem CID43838209
Molecular FormulaC18H23ClN2O5S2
Molecular Weight446.98 g/mol
Exact Mass446.07
IUPAC NameN-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
SMILESCCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C18H23ClN2O5S2/c1-4-5-6-17(22)20-18-21(13-9-28(23,24)10-16(13)27-18)12-7-11(19)14(25-2)8-15(12)26-3/h7-8,13,16H,4-6,9-10H2,1-3H3/b20-18-
InChIKeyRKKBSVSMJOQFIR-ZZEZOPTASA-N
XLogP3.15
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41073731
N-[(3aR,6aS)-3-(5-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39878971
N-[(3aR,6aR)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39741014
N-[(3aS,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-cyclopentylpropanamide
CID 39738918
2-[2-[[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetic acid
CID 39738906
N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 40962726
N-[(3aR,6aS)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-ethylbutanamide
CID 39738996
N-[(3aR,6aR)-3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenylacetamide
CID 39738841
N-[(3aR,6aS)-3-(4-bromo-2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide
CID 39882603
N-[(3aR,6aR)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide
CID 39736987
N-[(3aR,6aR)-3-(4-chloro-2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7655081
5-[[(3aR,6aS)-3-(2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoic acid
CID 40979433

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The IUPAC name of N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide (CID 43838209) is N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide.
What is the SMILES notation for N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The canonical SMILES for N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is CCCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1cc(Cl)c(OC)cc1OC.
What is the InChIKey of N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
The InChIKey is RKKBSVSMJOQFIR-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H23ClN2O5S2/c1-4-5-6-17(22)20-18-21(13-9-28(23,24)10-16(13)27-18)12-7-11(19)14(25-2)8-15(12)26-3/h7-8,13,16H,4-6,9-10H2,1-3H3/b20-18-.
What are the key properties of N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide?
N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide has a molecular weight of 446.98 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2,4-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]pentanamide is sourced from PubChem (CID 43838209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).