[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate

C23H21Cl3N4O3S — CID 69289364

IUPAC[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate
SMILESCN1CCC(N(C)C(=O)Oc2csc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C23H21Cl3N4O3S/c1-28-10-9-17(12-28)29(2)23(32)33-20-13-34-22(27-20)30(16-6-3-14(24)4-7-16)21(31)18-8-5-15(25)11-19(18)26/h3-8,11,13,17H,9-10,12H2,1-2H3
InChIKeyHLMWPRYPFUNOFT-UHFFFAOYSA-N
MW539.87 g/mol
LogP6.22
Rot. Bonds5

About [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate

[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate (PubChem CID 69289364) has the molecular formula C23H21Cl3N4O3S and a molecular weight of 539.87 g/mol. Its IUPAC name is [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Name[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate
PubChem CID69289364
Molecular FormulaC23H21Cl3N4O3S
Molecular Weight539.87 g/mol
Exact Mass538.04
IUPAC Name[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate
SMILESCN1CCC(N(C)C(=O)Oc2csc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C23H21Cl3N4O3S/c1-28-10-9-17(12-28)29(2)23(32)33-20-13-34-22(27-20)30(16-6-3-14(24)4-7-16)21(31)18-8-5-15(25)11-19(18)26/h3-8,11,13,17H,9-10,12H2,1-2H3
InChIKeyHLMWPRYPFUNOFT-UHFFFAOYSA-N
XLogP6.22
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate?
The IUPAC name of [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate (CID 69289364) is [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate.
What is the SMILES notation for [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate?
The canonical SMILES for [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate is CN1CCC(N(C)C(=O)Oc2csc(N(C(=O)c3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)n2)C1.
What is the InChIKey of [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate?
The InChIKey is HLMWPRYPFUNOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S/c1-28-10-9-17(12-28)29(2)23(32)33-20-13-34-22(27-20)30(16-6-3-14(24)4-7-16)21(31)18-8-5-15(25)11-19(18)26/h3-8,11,13,17H,9-10,12H2,1-2H3.
What are the key properties of [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate?
[2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate has a molecular weight of 539.87 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazol-4-yl] N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate is sourced from PubChem (CID 69289364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).