5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide

C24H26Cl2N2O4S2 — CID 147205242

IUPAC5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1C(=S)N(C)CC(=O)C(C)C(=O)CN(C)C(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H26Cl2N2O4S2/c1-14(19(29)12-27(2)23(33)17-10-15(25)6-8-21(17)31-4)20(30)13-28(3)24(34)18-11-16(26)7-9-22(18)32-5/h6-11,14H,12-13H2,1-5H3
InChIKeyCEDFJCZJZGSFRT-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.70
Rot. Bonds10

About 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide

5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide (PubChem CID 147205242) has the molecular formula C24H26Cl2N2O4S2 and a molecular weight of 541.52 g/mol. Its IUPAC name is 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide
PubChem CID147205242
Molecular FormulaC24H26Cl2N2O4S2
Molecular Weight541.52 g/mol
Exact Mass540.07
IUPAC Name5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide
SMILESCOc1ccc(Cl)cc1C(=S)N(C)CC(=O)C(C)C(=O)CN(C)C(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H26Cl2N2O4S2/c1-14(19(29)12-27(2)23(33)17-10-15(25)6-8-21(17)31-4)20(30)13-28(3)24(34)18-11-16(26)7-9-22(18)32-5/h6-11,14H,12-13H2,1-5H3
InChIKeyCEDFJCZJZGSFRT-UHFFFAOYSA-N
XLogP4.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
N-(2-bromoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 80658337
5-chloro-2-methoxybenzoate
CID 6933314
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
N-(2-amino-2-hydroxyiminoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 76928902
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
N-[(2S)-butan-2-yl]-5-chloro-2-methoxybenzamide
CID 848311
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?
The IUPAC name of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide (CID 147205242) is 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide.
What is the SMILES notation for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?
The canonical SMILES for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide is COc1ccc(Cl)cc1C(=S)N(C)CC(=O)C(C)C(=O)CN(C)C(=S)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?
The InChIKey is CEDFJCZJZGSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4S2/c1-14(19(29)12-27(2)23(33)17-10-15(25)6-8-21(17)31-4)20(30)13-28(3)24(34)18-11-16(26)7-9-22(18)32-5/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide?
5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide has a molecular weight of 541.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[(5-chloro-2-methoxybenzenecarbothioyl)-methylamino]-3-methyl-2,4-dioxopentyl]-2-methoxy-N-methylbenzenecarbothioamide is sourced from PubChem (CID 147205242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).